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NCID-ZINC01677589

 MMsINC code: MMs02312574
Type: Neutral
Formula: C10H7Cl2N5O
SMILES:   Clc1nc(NCc2occc2)c2nc(Cl)[nH]c2n1
InChI:   InChI=1/C10H7Cl2N5O/c11-9-14-6-7(13-4-5-2-1-3-18-5)15-10(12)17-8(6)16-9/h1-3H,4H2,(H2,13,14,15,16,17)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.4078 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 284.106 g/mol  logS: -5.77119  SlogP: 3.1312  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0469586  Sterimol/B1: 2.99936  Sterimol/B2: 3.50502  Sterimol/B3: 5.12742
  Sterimol/B4: 6.65958  Sterimol/L: 13.3523 
 
 Surface and Volume Properties
  Accessible surface: 480.756  Positive charged surface: 201.66  Negative charged surface: 279.096  Volume: 224.5
  Hydrophobic surface: 348.084  Hydrophilic surface: 132.672
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.