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NCID-ZINC01658082

 MMsINC code: MMs02296079
Type: Neutral
Formula: C15H13ClN4O
SMILES:   Clc1ccc(cc1)CNN1C(=NNC1=O)c1ccccc1
InChI:   InChI=1/C15H13ClN4O/c16-13-8-6-11(7-9-13)10-17-20-14(18-19-15(20)21)12-4-2-1-3-5-12/h1-9,17H,10H2,(H,19,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.679 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.749 g/mol  logS: -4.20856  SlogP: 2.998  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0255262  Sterimol/B1: 2.54005  Sterimol/B2: 2.61488  Sterimol/B3: 3.01427
  Sterimol/B4: 8.60304  Sterimol/L: 14.7055 
 
 Surface and Volume Properties
  Accessible surface: 506.414  Positive charged surface: 232.237  Negative charged surface: 274.178  Volume: 271.25
  Hydrophobic surface: 374.06  Hydrophilic surface: 132.354
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.