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IBS-ZINC01785688

 MMsINC code: MMs01774740
Type: Tautomer
Formula: C24H22N6O3
SMILES:   O=C1C(C(=O)c2n3c(nc2C)C=CC=C3)C(N(CCCn2ccnc2)C1=O)c1ccncc1
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/h2-3,5-10,12,14-15,19,21H,4,11,13H2,1H3/t19-,21+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.2506 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 442.479 g/mol  logS: -2.69429  SlogP: 2.68422  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0623112  Sterimol/B1: 3.09802  Sterimol/B2: 3.57789  Sterimol/B3: 4.25723
  Sterimol/B4: 7.91476  Sterimol/L: 18.7641 
 
 Surface and Volume Properties
  Accessible surface: 673.698  Positive charged surface: 433.584  Negative charged surface: 240.115  Volume: 412.375
  Hydrophobic surface: 511.438  Hydrophilic surface: 162.26
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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:


MMs01774739
IBS-ZINC01785688