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ACROSORGANICS-ZINC01995685

 MMsINC code: MMs00012237
Type: Tautomer
Formula: C11H14N2
SMILES:   [nH]1cc(c2c1cccc2)CCNC
InChI:   InChI=1/C11H14N2/c1-12-7-6-9-8-13-11-5-3-2-4-10(9)11/h2-5,8,12-13H,6-7H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.475 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 174.247 g/mol  logS: -1.47675  SlogP: 1.92977  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0736305  Sterimol/B1: 2.22087  Sterimol/B2: 3.94351  Sterimol/B3: 3.97992
  Sterimol/B4: 5.14692  Sterimol/L: 12.8699 
 
 Surface and Volume Properties
  Accessible surface: 400.807  Positive charged surface: 286.619  Negative charged surface: 109.343  Volume: 189.625
  Hydrophobic surface: 328.132  Hydrophilic surface: 72.675
 
 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:


MMs00012236
ACROSORGANICS-ZINC01995685