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PUBCHEM-ZINC05133791

 MMsINC code: MMs03208715
Type: Neutral
Formula: C9H12N4
SMILES:   N(=C(/N1CCCCC1)\CC#N)/C#N
InChI:   InChI=1/C9H12N4/c10-5-4-9(12-8-11)13-6-2-1-3-7-13/h1-4,6-7H2/b12-9+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.0084 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 176.223 g/mol  logS: -1.19866  SlogP: 1.26557  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.143244  Sterimol/B1: 3.04694  Sterimol/B2: 3.64078  Sterimol/B3: 3.91191
  Sterimol/B4: 4.06403  Sterimol/L: 11.3371 
 
 Surface and Volume Properties
  Accessible surface: 382.252  Positive charged surface: 258.73  Negative charged surface: 123.522  Volume: 180.5
  Hydrophobic surface: 211.818  Hydrophilic surface: 170.434
 
 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.