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PUBCHEM-ZINC05922273

 MMsINC code: MMs03444481
Type: Neutral
Formula: C7H12N2O
SMILES:   O=C(NC(CC)C)CC#N
InChI:   InChI=1/C7H12N2O/c1-3-6(2)9-7(10)4-5-8/h6H,3-4H2,1-2H3,(H,9,10)/t6-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=4.34947 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 140.186 g/mol  logS: -0.87859  SlogP: 0.814784  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.130022  Sterimol/B1: 2.01829  Sterimol/B2: 2.7133  Sterimol/B3: 3.22802
  Sterimol/B4: 5.6955  Sterimol/L: 11.282 
 
 Surface and Volume Properties
  Accessible surface: 353.306  Positive charged surface: 235.914  Negative charged surface: 117.392  Volume: 152
  Hydrophobic surface: 192.031  Hydrophilic surface: 161.275
 
 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.