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NCID-ZINC01592935

 MMsINC code: MMs02247288
Type: Neutral
Formula: C8H11N5O2
SMILES:   O=C1N(C)C(=O)N(C)C(N)=C1NCC#N
InChI:   InChI=1/C8H11N5O2/c1-12-6(10)5(11-4-3-9)7(14)13(2)8(12)15/h11H,4,10H2,1-2H3

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Potential Energy
Epot(MMFF94)=35.9424 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 209.209 g/mol  logS: -0.45705  SlogP: -1.24882  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0316871  Sterimol/B1: 2.51191  Sterimol/B2: 2.51312  Sterimol/B3: 2.72486
  Sterimol/B4: 6.71885  Sterimol/L: 12.4313 
 
 Surface and Volume Properties
  Accessible surface: 395.089  Positive charged surface: 296.377  Negative charged surface: 98.7124  Volume: 188.25
  Hydrophobic surface: 181.506  Hydrophilic surface: 213.583
 
 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.