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ASINEX-ZINC00128136

 MMsINC code: MMs00079632
Type: Tautomer
Formula: C11H12N2
SMILES:   [nH]1c2CCNCc2c2c1cccc2
InChI:   InChI=1/C11H12N2/c1-2-4-10-8(3-1)9-7-12-6-5-11(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)=35.2804 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: 0.0446383  Sterimol/B1: 2.74865  Sterimol/B2: 2.87035  Sterimol/B3: 2.90671
  Sterimol/B4: 4.96361  Sterimol/L: 11.8965 
 
 Surface and Volume Properties
  Accessible surface: 369.445  Positive charged surface: 258.736  Negative charged surface: 104.866  Volume: 177.875
  Hydrophobic surface: 303.676  Hydrophilic surface: 65.769
 
 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:


MMs00079631
ASINEX-ZINC00128136