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CHEMBRIDGE-ZINC04178686

 MMsINC code: MMs00764788
Type: Neutral
Formula: C10H11N3O2
SMILES:   O(C(=O)c1n2c(CCC2)c(C#N)c1N)C
InChI:   InChI=1/C10H11N3O2/c1-15-10(14)9-8(12)6(5-11)7-3-2-4-13(7)9/h2-4,12H2,1H3

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Potential Energy
Epot(MMFF94)=34.2862 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 205.217 g/mol  logS: -0.86713  SlogP: 0.941154  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0444224  Sterimol/B1: 2.61161  Sterimol/B2: 2.85109  Sterimol/B3: 3.83828
  Sterimol/B4: 5.97279  Sterimol/L: 11.3623 
 
 Surface and Volume Properties
  Accessible surface: 409.847  Positive charged surface: 306.227  Negative charged surface: 103.62  Volume: 191.25
  Hydrophobic surface: 243.083  Hydrophilic surface: 166.764
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.