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CHEMBLOCK-ZINC04690171

 MMsINC code: MMs00569752
Type: Neutral
Formula: C14H11ClN4O
SMILES:   Clc1ccccc1COc1ccc(cc1)-c1[nH]nnn1
InChI:   InChI=1/C14H11ClN4O/c15-13-4-2-1-3-11(13)9-20-12-7-5-10(6-8-12)14-16-18-19-17-14/h1-8H,9H2,(H,16,17,18,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.5323 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 286.722 g/mol  logS: -4.57369  SlogP: 3.3655  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00310837  Sterimol/B1: 2.37135  Sterimol/B2: 2.37875  Sterimol/B3: 2.71918
  Sterimol/B4: 6.34513  Sterimol/L: 17.0503 
 
 Surface and Volume Properties
  Accessible surface: 503.513  Positive charged surface: 212.433  Negative charged surface: 256.006  Volume: 254.375
  Hydrophobic surface: 418.81  Hydrophilic surface: 84.703
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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


MMs00569753
CHEMBLOCK-ZINC04690171