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IBS-ZINC02358448

 MMsINC code: MMs01842526
Type: Neutral
Formula: C17H15Cl2N3O
SMILES:   Clc1ccc(NC(=O)NCCc2c3cc(Cl)ccc3[nH]c2)cc1
InChI:   InChI=1/C17H15Cl2N3O/c18-12-1-4-14(5-2-12)22-17(23)20-8-7-11-10-21-16-6-3-13(19)9-15(11)16/h1-6,9-10,21H,7-8H2,(H2,20,22,23)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.3647 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.233 g/mol  logS: -5.01604  SlogP: 4.83887  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0656863  Sterimol/B1: 3.13627  Sterimol/B2: 4.0132  Sterimol/B3: 4.41473
  Sterimol/B4: 6.62527  Sterimol/L: 18.4215 
 
 Surface and Volume Properties
  Accessible surface: 600.074  Positive charged surface: 288.767  Negative charged surface: 306.177  Volume: 309.25
  Hydrophobic surface: 488.68  Hydrophilic surface: 111.394
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 1  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.