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NANOSIN-ZINC01507638

 MMsINC code: MMs02195519
Type: Tautomer
Formula: C13H10ClN3O
SMILES:   Clc1ccc(OCc2nc3-c(n2)c[nH]cc3)cc1
InChI:   InChI=1/C13H10ClN3O/c14-9-1-3-10(4-2-9)18-8-13-16-11-5-6-15-7-12(11)17-13/h1-7,15H,8H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.87 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 259.696 g/mol  logS: -2.93083  SlogP: 3.4083  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00351727  Sterimol/B1: 2.37016  Sterimol/B2: 2.37993  Sterimol/B3: 2.61658
  Sterimol/B4: 5.19609  Sterimol/L: 17.0793 
 
 Surface and Volume Properties
  Accessible surface: 477.295  Positive charged surface: 242.666  Negative charged surface: 234.628  Volume: 233.375
  Hydrophobic surface: 398.613  Hydrophilic surface: 78.682
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs02195518
NANOSIN-ZINC01507638