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CHEMDIV-ZINC06805850

 MMsINC code: MMs01033111
Type: Neutral
Formula: C19H16ClN3O2
SMILES:   Clc1cc(NC(=O)Cn2ncc3c2-c2cc(ccc2OC3)C)ccc1
InChI:   InChI=1/C19H16ClN3O2/c1-12-5-6-17-16(7-12)19-13(11-25-17)9-21-23(19)10-18(24)22-15-4-2-3-14(20)8-15/h2-9H,10-11H2,1H3,(H,22,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.841 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.809 g/mol  logS: -5.48753  SlogP: 4.57582  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.121857  Sterimol/B1: 2.34235  Sterimol/B2: 3.25908  Sterimol/B3: 5.04303
  Sterimol/B4: 9.52038  Sterimol/L: 16.0391 
 
 Surface and Volume Properties
  Accessible surface: 579.624  Positive charged surface: 334.644  Negative charged surface: 244.98  Volume: 320
  Hydrophobic surface: 495.538  Hydrophilic surface: 84.086
 
 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.