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ALFAAESAR-ZINC01571069

 MMsINC code: MMs00021317
Type: Neutral
Formula: C7H12N2O
SMILES:   O1CCN(CC1)CCC#N
InChI:   InChI=1/C7H12N2O/c8-2-1-3-9-4-6-10-7-5-9/h1,3-7H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.286 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 140.186 g/mol  logS: -0.0392  SlogP: 0.232284  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.119227  Sterimol/B1: 2.42174  Sterimol/B2: 2.81362  Sterimol/B3: 3.19263
  Sterimol/B4: 5.13869  Sterimol/L: 11.3131 
 
 Surface and Volume Properties
  Accessible surface: 337.484  Positive charged surface: 271.787  Negative charged surface: 65.6965  Volume: 147
  Hydrophobic surface: 239.383  Hydrophilic surface: 98.101
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs00021318
ALFAAESAR-ZINC01571069