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CHEMBRIDGE-ZINC04856272

 MMsINC code: MMs00803631
Type: Neutral
Formula: C17H14ClN3O2
SMILES:   Clc1cc(NC(=O)c2ccc(-n3nccc3)cc2)ccc1OC
InChI:   InChI=1/C17H14ClN3O2/c1-23-16-8-5-13(11-15(16)18)20-17(22)12-3-6-14(7-4-12)21-10-2-9-19-21/h2-11H,1H3,(H,20,22)

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Potential Energy
Epot(MMFF94)=98.2557 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.771 g/mol  logS: -4.29345  SlogP: 3.7866  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00953657  Sterimol/B1: 2.52995  Sterimol/B2: 3.07165  Sterimol/B3: 3.45684
  Sterimol/B4: 5.40547  Sterimol/L: 19.8369 
 
 Surface and Volume Properties
  Accessible surface: 568.501  Positive charged surface: 307.927  Negative charged surface: 260.574  Volume: 297.25
  Hydrophobic surface: 491.233  Hydrophilic surface: 77.268
 
 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.