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ASINEX-ZINC04244024

 MMsINC code: MMs00321457
Type: Tautomer
Formula: C9H10ClN3
SMILES:   Clc1cc2nc([nH]c2cc1)CCN
InChI:   InChI=1/C9H10ClN3/c10-6-1-2-7-8(5-6)13-9(12-7)3-4-11/h1-2,5H,3-4,11H2,(H,12,13)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=15.9362 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 195.653 g/mol  logS: -2.09708  SlogP: 1.71747  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0361841  Sterimol/B1: 2.7556  Sterimol/B2: 3.24163  Sterimol/B3: 3.39903
  Sterimol/B4: 4.46859  Sterimol/L: 13.4232 
 
 Surface and Volume Properties
  Accessible surface: 396.792  Positive charged surface: 239.594  Negative charged surface: 157.198  Volume: 179.25
  Hydrophobic surface: 287.153  Hydrophilic surface: 109.639
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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:


MMs00321456
ASINEX-ZINC04244024