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NCID-ZINC01710257

 MMsINC code: MMs02337429
Type: Neutral
Formula: C9H16N2O
SMILES:   O=C(N)C(C(CC(C)C)C)C#N
InChI:   InChI=1/C9H16N2O/c1-6(2)4-7(3)8(5-10)9(11)12/h6-8H,4H2,1-3H3,(H2,11,12)/t7-,8-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.6143 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 168.24 g/mol  logS: -2.90626  SlogP: 1.29368  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.16112  Sterimol/B1: 2.53274  Sterimol/B2: 4.08334  Sterimol/B3: 4.26214
  Sterimol/B4: 4.534  Sterimol/L: 11.89 
 
 Surface and Volume Properties
  Accessible surface: 384.785  Positive charged surface: 245.302  Negative charged surface: 139.483  Volume: 181.25
  Hydrophobic surface: 171.954  Hydrophilic surface: 212.831
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.