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APOLLO-ZINC00154371

 MMsINC code: MMs00044470
Type: Ionized
Formula: C14H9N4O2-
SMILES:   O=C([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)/p-1

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Potential Energy
Epot(MMFF94)=48.0861 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 265.252 g/mol  logS: -3.06668  SlogP: 0.6928  Reactive groups: 0
 
 Topological Properties
  Globularity: 5.05503e-08  Sterimol/B1: 2.09719  Sterimol/B2: 2.0989  Sterimol/B3: 3.21299
  Sterimol/B4: 5.51153  Sterimol/L: 16.5449 
 
 Surface and Volume Properties
  Accessible surface: 472.779  Positive charged surface: 251.812  Negative charged surface: 220.967  Volume: 240.625
  Hydrophobic surface: 287.61  Hydrophilic surface: 185.169
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 2  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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Parent related molecule:


MMs00044469
APOLLO-ZINC00154371