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PUBCHEM-ZINC06855946

 MMsINC code: MMs03875933
Type: Neutral
Formula: C9H12N2
SMILES:   n1cc(ccc1)CNCC=C
InChI:   InChI=1/C9H12N2/c1-2-5-10-7-9-4-3-6-11-8-9/h2-4,6,8,10H,1,5,7H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=20.6166 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 148.209 g/mol  logS: -0.36347  SlogP: 1.6236  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0890953  Sterimol/B1: 2.29541  Sterimol/B2: 3.35058  Sterimol/B3: 3.83534
  Sterimol/B4: 3.85162  Sterimol/L: 12.8565 
 
 Surface and Volume Properties
  Accessible surface: 375.874  Positive charged surface: 268.035  Negative charged surface: 107.839  Volume: 165.625
  Hydrophobic surface: 279.189  Hydrophilic surface: 96.685
 
 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


MMs03875934
PUBCHEM-ZINC06855946