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IBS-ZINC02217645

 MMsINC code: MMs01806112
Type: Neutral
Formula: C16H13ClN4O2
SMILES:   Clc1cc(-c2[nH]nc(c2)C(=O)NCc2ccncc2)c(O)cc1
InChI:   InChI=1/C16H13ClN4O2/c17-11-1-2-15(22)12(7-11)13-8-14(21-20-13)16(23)19-9-10-3-5-18-6-4-10/h1-8,22H,9H2,(H,19,23)(H,20,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.5224 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.759 g/mol  logS: -3.39725  SlogP: 3.0271  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0389585  Sterimol/B1: 3.53743  Sterimol/B2: 3.7564  Sterimol/B3: 4.2006
  Sterimol/B4: 4.73602  Sterimol/L: 17.8207 
 
 Surface and Volume Properties
  Accessible surface: 575.443  Positive charged surface: 334.554  Negative charged surface: 240.889  Volume: 290.25
  Hydrophobic surface: 407.212  Hydrophilic surface: 168.231
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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.