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MAYBRIDGE-ZINC04393092

 MMsINC code: MMs02174475
Type: Neutral
Formula: C9H12N4O2
SMILES:   O=[N+]([O-])c1ccc(N\N=C\N(C)C)cc1
InChI:   InChI=1/C9H12N4O2/c1-12(2)7-10-11-8-3-5-9(6-4-8)13(14)15/h3-7,11H,1-2H3/b10-7+

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Potential Energy
Epot(MMFF94)=58.1519 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 208.221 g/mol  logS: -1.95955  SlogP: 1.5116  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.009295  Sterimol/B1: 2.27934  Sterimol/B2: 2.51319  Sterimol/B3: 2.51323
  Sterimol/B4: 5.67394  Sterimol/L: 14.9078 
 
 Surface and Volume Properties
  Accessible surface: 430.739  Positive charged surface: 278.948  Negative charged surface: 151.791  Volume: 195.875
  Hydrophobic surface: 306.566  Hydrophilic surface: 124.173
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.