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MAYBRIDGE-ZINC00161617

 MMsINC code: MMs02144271
Type: Neutral
Formula: C13H7ClN4O
SMILES:   Clc1cc2nc3Nc4ncccc4Oc3nc2cc1
InChI:   InChI=1/C13H7ClN4O/c14-7-3-4-8-9(6-7)16-12-13(17-8)19-10-2-1-5-15-11(10)18-12/h1-6H,(H,15,16,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.8089 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 270.679 g/mol  logS: -3.26328  SlogP: 3.5275  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00444145  Sterimol/B1: 2.14743  Sterimol/B2: 2.61588  Sterimol/B3: 3.51036
  Sterimol/B4: 4.40642  Sterimol/L: 15.4164 
 
 Surface and Volume Properties
  Accessible surface: 454.339  Positive charged surface: 245.223  Negative charged surface: 209.115  Volume: 226
  Hydrophobic surface: 334.145  Hydrophilic surface: 120.194
 
 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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Ions/Tautomers related molecules: no related molecules available.