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APOLLO-ZINC00154371

 MMsINC code: MMs00044469
Type: Neutral
Formula: C14H10N4O2
SMILES:   OC(=O)c1ccc(-n2ncc(c2)-c2ncncc2)cc1
InChI:   InChI=1/C14H10N4O2/c19-14(20)10-1-3-12(4-2-10)18-8-11(7-17-18)13-5-6-15-9-16-13/h1-9H,(H,19,20)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.5116 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 266.26 g/mol  logS: -2.80623  SlogP: 2.0275  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.99226e-07  Sterimol/B1: 2.09789  Sterimol/B2: 2.09797  Sterimol/B3: 2.87163
  Sterimol/B4: 5.845  Sterimol/L: 16.5465 
 
 Surface and Volume Properties
  Accessible surface: 478.607  Positive charged surface: 285.873  Negative charged surface: 192.733  Volume: 244.125
  Hydrophobic surface: 288.315  Hydrophilic surface: 190.292
 
 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


MMs00044470
APOLLO-ZINC00154371