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CHEMBRIDGE-ZINC04827240

 MMsINC code: MMs00794191
Type: Neutral
Formula: C9H10N4O2
SMILES:   O=C1NC(=O)NC(n2nc(cc2C)C)=C1
InChI:   InChI=1/C9H10N4O2/c1-5-3-6(2)13(12-5)7-4-8(14)11-9(15)10-7/h3-4H,1-2H3,(H2,10,11,14,15)

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Potential Energy
Epot(MMFF94)=9.64048 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 206.205 g/mol  logS: -1.51898  SlogP: 0.13774  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.083074  Sterimol/B1: 2.8286  Sterimol/B2: 2.84994  Sterimol/B3: 3.34548
  Sterimol/B4: 5.68548  Sterimol/L: 12.0533 
 
 Surface and Volume Properties
  Accessible surface: 404.293  Positive charged surface: 230.187  Negative charged surface: 174.106  Volume: 185.125
  Hydrophobic surface: 235.651  Hydrophilic surface: 168.642
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.