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NCID-ZINC01571169

 MMsINC code: MMs02231354
Type: Neutral
Formula: C7H10N2O
SMILES:   O=C1NC(CCCC1)C#N
InChI:   InChI=1/C7H10N2O/c8-5-6-3-1-2-4-7(10)9-6/h6H,1-4H2,(H,9,10)/t6-/m1/s1

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Potential Energy
Epot(MMFF94)=45.7925 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 138.17 g/mol  logS: -0.77655  SlogP: 0.568784  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.554501  Sterimol/B1: 2.46434  Sterimol/B2: 3.05322  Sterimol/B3: 4.67607
  Sterimol/B4: 5.48918  Sterimol/L: 7.84317 
 
 Surface and Volume Properties
  Accessible surface: 302.645  Positive charged surface: 190.33  Negative charged surface: 112.315  Volume: 135.25
  Hydrophobic surface: 171.453  Hydrophilic surface: 131.192
 
 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.