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IBS-ZINC00155913

 MMsINC code: MMs01730939
Type: Tautomer
Formula: C11H12N2
SMILES:   [nH]1c2c(CCNC2)c2c1cccc2
InChI:   InChI=1/C11H12N2/c1-2-4-10-8(3-1)9-5-6-12-7-11(9)13-10/h1-4,12-13H,5-7H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.9854 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 172.231 g/mol  logS: -1.75207  SlogP: 2.07997  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0321665  Sterimol/B1: 2.59976  Sterimol/B2: 2.82546  Sterimol/B3: 2.82836
  Sterimol/B4: 5.11305  Sterimol/L: 11.6247 
 
 Surface and Volume Properties
  Accessible surface: 372.257  Positive charged surface: 261.692  Negative charged surface: 104.722  Volume: 176.625
  Hydrophobic surface: 301.475  Hydrophilic surface: 70.782
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  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:


MMs01730938
IBS-ZINC00155913