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ENAMINE-ZINC03282559

 MMsINC code: MMs01348791
Type: Neutral
Formula: C9H17N3O
SMILES:   O1CCN(CC1)CCNCCC#N
InChI:   InChI=1/C9H17N3O/c10-2-1-3-11-4-5-12-6-8-13-9-7-12/h11H,1,3-9H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.3336 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 183.255 g/mol  logS: 0.19386  SlogP: -0.178116  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0556728  Sterimol/B1: 2.39391  Sterimol/B2: 3.03348  Sterimol/B3: 3.08787
  Sterimol/B4: 5.20255  Sterimol/L: 14.8392 
 
 Surface and Volume Properties
  Accessible surface: 424.894  Positive charged surface: 354.689  Negative charged surface: 70.2054  Volume: 195.125
  Hydrophobic surface: 308.964  Hydrophilic surface: 115.93
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs01348792
ENAMINE-ZINC03282559