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PUBCHEM-ZINC05197148

 MMsINC code: MMs03223217
Type: Neutral
Formula: C11H11N5O
SMILES:   O=C(Nc1ccc(N=Nc2[nH]ccn2)cc1)C
InChI:   InChI=1/C11H11N5O/c1-8(17)14-9-2-4-10(5-3-9)15-16-11-12-6-7-13-11/h2-7H,1H3,(H,12,13)(H,14,17)/b16-15+

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Potential Energy
Epot(MMFF94)=50.9444 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 229.243 g/mol  logS: -2.69309  SlogP: 2.7835  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00710896  Sterimol/B1: 2.51935  Sterimol/B2: 2.5462  Sterimol/B3: 2.75945
  Sterimol/B4: 5.06379  Sterimol/L: 16.2351 
 
 Surface and Volume Properties
  Accessible surface: 462.508  Positive charged surface: 291.572  Negative charged surface: 170.937  Volume: 215.125
  Hydrophobic surface: 321.819  Hydrophilic surface: 140.689
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: no related molecules available.