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PUBCHEM-ZINC02526608

 MMsINC code: MMs02893765
Type: Neutral
Formula: C7H9N3
SMILES:   n1n(cc(c1)C)CCC#N
InChI:   InChI=1/C7H9N3/c1-7-5-9-10(6-7)4-2-3-8/h5-6H,2,4H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=8.4328 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 135.17 g/mol  logS: -0.13469  SlogP: 1.3716  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.058571  Sterimol/B1: 2.74357  Sterimol/B2: 2.89395  Sterimol/B3: 3.25365
  Sterimol/B4: 4.14044  Sterimol/L: 12.4484 
 
 Surface and Volume Properties
  Accessible surface: 344.128  Positive charged surface: 235.028  Negative charged surface: 109.101  Volume: 143.5
  Hydrophobic surface: 231.974  Hydrophilic surface: 112.154
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.