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IBS-ZINC06661883

 MMsINC code: MMs01962261
Type: Neutral
Formula: C10H10N4O
SMILES:   O=C1n2nc(C)c(c2NC(=C1)CC)C#N
InChI:   InChI=1/C10H10N4O/c1-3-7-4-9(15)14-10(12-7)8(5-11)6(2)13-14/h4,12H,3H2,1-2H3

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Potential Energy
Epot(MMFF94)=57.6019 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 202.217 g/mol  logS: -1.80362  SlogP: 1.4228  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0469547  Sterimol/B1: 2.1569  Sterimol/B2: 3.50947  Sterimol/B3: 4.46963
  Sterimol/B4: 5.74628  Sterimol/L: 12.4925 
 
 Surface and Volume Properties
  Accessible surface: 409.833  Positive charged surface: 223.514  Negative charged surface: 186.319  Volume: 189.5
  Hydrophobic surface: 233.418  Hydrophilic surface: 176.415
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.