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ASINEX-ZINC00317342

 MMsINC code: MMs00117410
Type: Neutral
Formula: C15H12N4O3
SMILES:   OC=1c2c(N(C)C(=O)C=1C(=O)Nc1nccnc1)cccc2
InChI:   InChI=1/C15H12N4O3/c1-19-10-5-3-2-4-9(10)13(20)12(15(19)22)14(21)18-11-8-16-6-7-17-11/h2-8,20H,1H3,(H,17,18,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.1941 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.286 g/mol  logS: -1.58428  SlogP: 1.3608  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0322626  Sterimol/B1: 2.2156  Sterimol/B2: 2.7378  Sterimol/B3: 3.5294
  Sterimol/B4: 7.30499  Sterimol/L: 16.241 
 
 Surface and Volume Properties
  Accessible surface: 496.58  Positive charged surface: 337.886  Negative charged surface: 158.694  Volume: 261.75
  Hydrophobic surface: 354.457  Hydrophilic surface: 142.123
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.