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ACROSORGANICS-ZINC01699970

 MMsINC code: MMs00011346
Type: Tautomer
Formula: C10H13N
SMILES:   N1c2c(CCC1)cccc2C
InChI:   InChI=1/C10H13N/c1-8-4-2-5-9-6-3-7-11-10(8)9/h2,4-5,11H,3,6-7H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.5539 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 147.221 g/mol  logS: -1.72745  SlogP: 2.35309  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.081991  Sterimol/B1: 2.19865  Sterimol/B2: 2.90429  Sterimol/B3: 2.98429
  Sterimol/B4: 6.3008  Sterimol/L: 10.0475 
 
 Surface and Volume Properties
  Accessible surface: 345.252  Positive charged surface: 244.349  Negative charged surface: 100.902  Volume: 163.25
  Hydrophobic surface: 317.671  Hydrophilic surface: 27.581
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  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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Parent related molecule:


MMs00011345
ACROSORGANICS-ZINC01699970