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PUBCHEM-ZINC06593654

 MMsINC code: MMs03812146
Type: Neutral
Formula: C9H13N3O
SMILES:   O=C(N(CC#N)CC#N)CCCC
InChI:   InChI=1/C9H13N3O/c1-2-3-4-9(13)12(7-5-10)8-6-11/h2-4,7-8H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=16.52 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 179.223 g/mol  logS: -1.65143  SlogP: 1.05237  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0850007  Sterimol/B1: 3.08836  Sterimol/B2: 3.39691  Sterimol/B3: 4.08971
  Sterimol/B4: 5.39212  Sterimol/L: 12.3862 
 
 Surface and Volume Properties
  Accessible surface: 410.292  Positive charged surface: 260.529  Negative charged surface: 149.763  Volume: 189
  Hydrophobic surface: 198.699  Hydrophilic surface: 211.593
 
 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: no related molecules available.