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ACROSORGANICS-ZINC02043980

 MMsINC code: MMs00012792
Type: Tautomer
Formula: C9H11N
SMILES:   NC1CCc2c1cccc2
InChI:   InChI=1/C9H11N/c10-9-6-5-7-3-1-2-4-8(7)9/h1-4,9H,5-6,10H2/t9-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.5965 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 133.194 g/mol  logS: -1.43544  SlogP: 1.72807  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110462  Sterimol/B1: 2.82772  Sterimol/B2: 3.20356  Sterimol/B3: 3.67521
  Sterimol/B4: 4.28595  Sterimol/L: 9.65662 
 
 Surface and Volume Properties
  Accessible surface: 329.127  Positive charged surface: 218.436  Negative charged surface: 110.69  Volume: 145.125
  Hydrophobic surface: 272.411  Hydrophilic surface: 56.716
 
 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:


MMs00012791
ACROSORGANICS-ZINC02043980