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KEYORGANICS-ZINC03128560

 MMsINC code: MMs02113121
Type: Neutral
Formula: C16H11Cl2N3O2
SMILES:   Clc1cc(Oc2nc(ncc2OC)-c2ncccc2)cc(Cl)c1
InChI:   InChI=1/C16H11Cl2N3O2/c1-22-14-9-20-15(13-4-2-3-5-19-13)21-16(14)23-12-7-10(17)6-11(18)8-12/h2-9H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.3285 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.189 g/mol  logS: -5.29699  SlogP: 4.6463  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105863  Sterimol/B1: 2.11739  Sterimol/B2: 4.5223  Sterimol/B3: 4.67791
  Sterimol/B4: 10.0148  Sterimol/L: 13.8416 
 
 Surface and Volume Properties
  Accessible surface: 572.812  Positive charged surface: 318.683  Negative charged surface: 254.129  Volume: 297
  Hydrophobic surface: 528.454  Hydrophilic surface: 44.358
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.