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NCID-ZINC04706390

 MMsINC code: MMs02395013
Type: Neutral
Formula: C6H8N2O
SMILES:   O=C1NC(CC1)(C#N)C
InChI:   InChI=1/C6H8N2O/c1-6(4-7)3-2-5(9)8-6/h2-3H2,1H3,(H,8,9)/t6-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=14.5762 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 124.143 g/mol  logS: -0.70022  SlogP: 0.178684  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.410761  Sterimol/B1: 2.49443  Sterimol/B2: 3.43613  Sterimol/B3: 3.67686
  Sterimol/B4: 5.23844  Sterimol/L: 8.09303 
 
 Surface and Volume Properties
  Accessible surface: 292.193  Positive charged surface: 170.273  Negative charged surface: 121.92  Volume: 122.625
  Hydrophobic surface: 138.246  Hydrophilic surface: 153.947
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.