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APOLLO-ZINC04277475

 MMsINC code: MMs00057710
Type: Neutral
Formula: C9H12N6O2
SMILES:   O=[N+]([O-])c1c2n(nc(N)c2c(N(N)C)cc1)C
InChI:   InChI=1/C9H12N6O2/c1-13(11)5-3-4-6(15(16)17)8-7(5)9(10)12-14(8)2/h3-4H,11H2,1-2H3,(H2,10,12)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.863 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 236.235 g/mol  logS: -2.16037  SlogP: 0.7328  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0935161  Sterimol/B1: 3.3804  Sterimol/B2: 3.52762  Sterimol/B3: 4.00306
  Sterimol/B4: 5.87844  Sterimol/L: 11.248 
 
 Surface and Volume Properties
  Accessible surface: 416.096  Positive charged surface: 279.776  Negative charged surface: 132.794  Volume: 207.125
  Hydrophobic surface: 210.733  Hydrophilic surface: 205.363
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.