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PUBCHEM-ZINC05140862

 MMsINC code: MMs03212556
Type: Neutral
Formula: C9H12N2
SMILES:   n1cc(ccc1)C1N(CC1)C
InChI:   InChI=1/C9H12N2/c1-11-6-4-9(11)8-3-2-5-10-7-8/h2-3,5,7,9H,4,6H2,1H3/t9-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.9439 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 148.209 g/mol  logS: -0.3488  SlogP: 1.5537  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.183014  Sterimol/B1: 2.16541  Sterimol/B2: 2.47024  Sterimol/B3: 3.82147
  Sterimol/B4: 5.33374  Sterimol/L: 10.6068 
 
 Surface and Volume Properties
  Accessible surface: 347.738  Positive charged surface: 200.696  Negative charged surface: 51.478  Volume: 160.125
  Hydrophobic surface: 318.404  Hydrophilic surface: 29.334
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03212557
PUBCHEM-ZINC05140862