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IBS-ZINC04777172

 MMsINC code: MMs01892748
Type: Neutral
Formula: C13H11Cl2N5O2
SMILES:   Clc1cc(NC(=O)C2n3nc(nc3NC(=O)C2)C)cc(Cl)c1
InChI:   InChI=1/C13H11Cl2N5O2/c1-6-16-13-18-11(21)5-10(20(13)19-6)12(22)17-9-3-7(14)2-8(15)4-9/h2-4,10H,5H2,1H3,(H,17,22)(H,16,18,19,21)/t10-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.0366 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.17 g/mol  logS: -4.16928  SlogP: 2.51082  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.130358  Sterimol/B1: 2.24873  Sterimol/B2: 3.90198  Sterimol/B3: 4.34115
  Sterimol/B4: 8.56186  Sterimol/L: 13.7938 
 
 Surface and Volume Properties
  Accessible surface: 540.182  Positive charged surface: 246.866  Negative charged surface: 293.316  Volume: 274.375
  Hydrophobic surface: 388.995  Hydrophilic surface: 151.187
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.