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APOLLO-ZINC00336283

 MMsINC code: MMs00048705
Type: Neutral
Formula: C10H7N5O2
SMILES:   O=[N+]([O-])c1ccc(-n2ncc(C#N)c2N)cc1
InChI:   InChI=1/C10H7N5O2/c11-5-7-6-13-14(10(7)12)8-1-3-9(4-2-8)15(16)17/h1-4,6H,12H2

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Potential Energy
Epot(MMFF94)=95.8152 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 229.199 g/mol  logS: -2.71209  SlogP: 1.23438  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0224615  Sterimol/B1: 2.19527  Sterimol/B2: 2.44393  Sterimol/B3: 2.8405
  Sterimol/B4: 5.01848  Sterimol/L: 14.5532 
 
 Surface and Volume Properties
  Accessible surface: 416.265  Positive charged surface: 189.359  Negative charged surface: 226.906  Volume: 194.875
  Hydrophobic surface: 197.923  Hydrophilic surface: 218.342
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.