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PUBCHEM-ZINC06493685

 MMsINC code: MMs03766739
Type: Neutral
Formula: C11H12N4O2
SMILES:   O(C)c1cc(N=Nc2c([nH]nc2O)C)ccc1
InChI:   InChI=1/C11H12N4O2/c1-7-10(11(16)15-12-7)14-13-8-4-3-5-9(6-8)17-2/h3-6H,1-2H3,(H2,12,15,16)/b14-13+

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Potential Energy
Epot(MMFF94)=60.384 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 232.243 g/mol  logS: -2.0268  SlogP: 2.84772  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00940152  Sterimol/B1: 2.34874  Sterimol/B2: 2.49599  Sterimol/B3: 2.64647
  Sterimol/B4: 6.3656  Sterimol/L: 15.0253 
 
 Surface and Volume Properties
  Accessible surface: 454.389  Positive charged surface: 298.763  Negative charged surface: 155.625  Volume: 215.125
  Hydrophobic surface: 317.786  Hydrophilic surface: 136.603
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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


MMs03766740
PUBCHEM-ZINC06493685