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MDPI-ZINC03852451

 MMsINC code: MMs02183891
Type: Neutral
Formula: C14H12ClN3O
SMILES:   Clc1ccc(-n2ncc3c2NC(=O)CC=C3C)cc1
InChI:   InChI=1/C14H12ClN3O/c1-9-2-7-13(19)17-14-12(9)8-16-18(14)11-5-3-10(15)4-6-11/h2-6,8H,7H2,1H3,(H,17,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.052 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 273.723 g/mol  logS: -3.62697  SlogP: 3.2712  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0424573  Sterimol/B1: 2.43585  Sterimol/B2: 2.94131  Sterimol/B3: 3.5031
  Sterimol/B4: 6.30255  Sterimol/L: 14.8181 
 
 Surface and Volume Properties
  Accessible surface: 471.197  Positive charged surface: 238.146  Negative charged surface: 233.05  Volume: 246.625
  Hydrophobic surface: 384.705  Hydrophilic surface: 86.492
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.