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MAYBRIDGE-ZINC00136863

 MMsINC code: MMs02138485
Type: Neutral
Formula: C14H10ClN3O
SMILES:   Clc1cc(\C=N\c2cc3[nH]ncc3cc2)c(O)cc1
InChI:   InChI=1/C14H10ClN3O/c15-11-2-4-14(19)10(5-11)7-16-12-3-1-9-8-17-18-13(9)6-12/h1-8,19H,(H,17,18)/b16-7+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.0149 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 271.707 g/mol  logS: -3.96468  SlogP: 3.6725  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0245841  Sterimol/B1: 2.097  Sterimol/B2: 2.96897  Sterimol/B3: 3.75234
  Sterimol/B4: 4.99404  Sterimol/L: 15.5196 
 
 Surface and Volume Properties
  Accessible surface: 484.445  Positive charged surface: 256.665  Negative charged surface: 221.396  Volume: 244
  Hydrophobic surface: 374.194  Hydrophilic surface: 110.251
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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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Ions/Tautomers related molecules: no related molecules available.