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KEYORGANICS-ZINC01405664

 MMsINC code: MMs02109138
Type: Neutral
Formula: C17H16ClN3O2
SMILES:   Clc1cc2ncnc(NCc3cc(OC)c(OC)cc3)c2cc1
InChI:   InChI=1/C17H16ClN3O2/c1-22-15-6-3-11(7-16(15)23-2)9-19-17-13-5-4-12(18)8-14(13)20-10-21-17/h3-8,10H,9H2,1-2H3,(H,19,20,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.1671 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.787 g/mol  logS: -4.84509  SlogP: 4.1789  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.141109  Sterimol/B1: 2.33478  Sterimol/B2: 4.06773  Sterimol/B3: 4.62406
  Sterimol/B4: 6.72753  Sterimol/L: 16.8512 
 
 Surface and Volume Properties
  Accessible surface: 591.07  Positive charged surface: 385.832  Negative charged surface: 199.276  Volume: 303.125
  Hydrophobic surface: 488.346  Hydrophilic surface: 102.724
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.