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ENAMINE-ZINC03886937

 MMsINC code: MMs01528239
Type: Tautomer
Formula: C9H14N2
SMILES:   n12c(ccc1C)C(NCC2)C
InChI:   InChI=1/C9H14N2/c1-7-3-4-9-8(2)10-5-6-11(7)9/h3-4,8,10H,5-6H2,1-2H3/t8-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=12.9863 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 150.225 g/mol  logS: -0.40497  SlogP: 1.82262  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0942327  Sterimol/B1: 2.81538  Sterimol/B2: 3.09712  Sterimol/B3: 4.30499
  Sterimol/B4: 4.52288  Sterimol/L: 10.6336 
 
 Surface and Volume Properties
  Accessible surface: 354.531  Positive charged surface: 258.871  Negative charged surface: 95.6601  Volume: 165.5
  Hydrophobic surface: 299.411  Hydrophilic surface: 55.12
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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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Parent related molecule:


MMs01528238
ENAMINE-ZINC03886937