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CHEMBRIDGE-ZINC00432762

 MMsINC code: MMs00613140
Type: Neutral
Formula: C11H11N3O2
SMILES:   Oc1n(nc(C)c1\C=N\O)-c1ccccc1
InChI:   InChI=1/C11H11N3O2/c1-8-10(7-12-16)11(15)14(13-8)9-5-3-2-4-6-9/h2-7,15-16H,1H3/b12-7+

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Potential Energy
Epot(MMFF94)=82.9881 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 217.228 g/mol  logS: -1.62282  SlogP: 1.69442  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0357694  Sterimol/B1: 2.41712  Sterimol/B2: 2.53497  Sterimol/B3: 2.95503
  Sterimol/B4: 7.26123  Sterimol/L: 13.3219 
 
 Surface and Volume Properties
  Accessible surface: 433.821  Positive charged surface: 251.079  Negative charged surface: 182.742  Volume: 206.375
  Hydrophobic surface: 295.828  Hydrophilic surface: 137.993
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.