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IFLAB-ZINC00146753

 MMsINC code: MMs01975589
Type: Neutral
Formula: C14H11ClN4O4
SMILES:   Clc1ccccc1N1C(=O)C(NC2=CNC(=O)NC2=O)CC1=O
InChI:   InChI=1/C14H11ClN4O4/c15-7-3-1-2-4-10(7)19-11(20)5-8(13(19)22)17-9-6-16-14(23)18-12(9)21/h1-4,6,8,17H,5H2,(H2,16,18,21,23)/t8-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.0564 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.719 g/mol  logS: -3.28834  SlogP: 0.2423  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.1249  Sterimol/B1: 2.51192  Sterimol/B2: 2.75579  Sterimol/B3: 5.62794
  Sterimol/B4: 6.18761  Sterimol/L: 15.3086 
 
 Surface and Volume Properties
  Accessible surface: 519.086  Positive charged surface: 251.412  Negative charged surface: 267.675  Volume: 271.5
  Hydrophobic surface: 288.82  Hydrophilic surface: 230.266
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.