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PUBCHEM-ZINC02186371

 MMsINC code: MMs02883151
Type: Neutral
Formula: C12H13N3
SMILES:   N1N(CC=C1c1ccccc1)CCC#N
InChI:   InChI=1/C12H13N3/c13-8-4-9-15-10-7-12(14-15)11-5-2-1-3-6-11/h1-3,5-7,14H,4,9-10H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.58 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 199.257 g/mol  logS: -1.69618  SlogP: 1.76138  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0429101  Sterimol/B1: 2.9005  Sterimol/B2: 3.20962  Sterimol/B3: 3.37575
  Sterimol/B4: 5.14732  Sterimol/L: 13.94 
 
 Surface and Volume Properties
  Accessible surface: 432.676  Positive charged surface: 265.233  Negative charged surface: 167.443  Volume: 207.5
  Hydrophobic surface: 307.5  Hydrophilic surface: 125.176
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.