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ASINEX-ZINC00248988

 MMsINC code: MMs00099105
Type: Neutral
Formula: C14H11Cl2N3O2
SMILES:   Clc1cc(Cl)ccc1OCC(=O)N\N=C\c1cccnc1
InChI:   InChI=1/C14H11Cl2N3O2/c15-11-3-4-13(12(16)6-11)21-9-14(20)19-18-8-10-2-1-5-17-7-10/h1-8H,9H2,(H,19,20)/b18-8+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.1958 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.167 g/mol  logS: -3.82541  SlogP: 2.9175  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0020588  Sterimol/B1: 2.37454  Sterimol/B2: 2.37557  Sterimol/B3: 3.35263
  Sterimol/B4: 5.5761  Sterimol/L: 19.7547 
 
 Surface and Volume Properties
  Accessible surface: 557.734  Positive charged surface: 288.65  Negative charged surface: 269.084  Volume: 278.375
  Hydrophobic surface: 456.81  Hydrophilic surface: 100.924
 
 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.