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PUBCHEM-ZINC06424154

 MMsINC code: MMs03724096
Type: Neutral
Formula: C20H17N5O3
SMILES:   OCC(NC(=O)c1nc2c(cc1)cccc2)C(=O)Nc1[nH]c2c(n1)cccc2
InChI:   InChI=1/C20H17N5O3/c26-11-17(19(28)25-20-23-14-7-3-4-8-15(14)24-20)22-18(27)16-10-9-12-5-1-2-6-13(12)21-16/h1-10,17,26H,11H2,(H,22,27)(H2,23,24,25,28)/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.7458 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.388 g/mol  logS: -5.0878  SlogP: 1.8405  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0297664  Sterimol/B1: 2.98178  Sterimol/B2: 3.31075  Sterimol/B3: 4.17094
  Sterimol/B4: 7.57973  Sterimol/L: 19.5836 
 
 Surface and Volume Properties
  Accessible surface: 644.052  Positive charged surface: 373.72  Negative charged surface: 264.796  Volume: 341
  Hydrophobic surface: 451.504  Hydrophilic surface: 192.548
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  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: 1
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Ions/Tautomers related molecules: no related molecules available.