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NIH-ZINC04039432

 MMsINC code: MMs02528399
Type: Tautomer
Formula: C24H22N6O3
SMILES:   O=C1/C(=C(\O)/c2n3c(nc2C)C=CC=C3)/C(N(CCCn2ccnc2)C1=O)c1ccnc
c1
InChI:   InChI=1/C24H22N6O3/c1-16-20(29-12-3-2-5-18(29)27-16)22(31)19-21(17-6-8-25-9-7-17)30(24(33)23(19)32)13-4-11-28-14-10-26-15-28/h2-3,5-10,12,14-15,21,31H,4,11,13H2,1H3/b22-19+/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.31 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 442.479 g/mol  logS: -2.79595  SlogP: 3.15442  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.130635  Sterimol/B1: 3.02886  Sterimol/B2: 4.95647  Sterimol/B3: 6.47095
  Sterimol/B4: 7.45668  Sterimol/L: 17.3599 
 
 Surface and Volume Properties
  Accessible surface: 705.523  Positive charged surface: 460.334  Negative charged surface: 245.189  Volume: 410.75
  Hydrophobic surface: 552.979  Hydrophilic surface: 152.544
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Parent related molecule:


MMs02528396
NIH-ZINC04039432