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NCID-ZINC01703635

MMsINC code: MMs02332658

Type: Neutral
Formula: C13H10ClN5
SMILES:   Clc1ccc(Nc2cc(nc3nccnc23)N)cc1
InChI:   InChI=1/C13H10ClN5/c14-8-1-3-9(4-2-8)18-10-7-11(15)19-13-12(10)16-5-6-17-13/h1-7H,(H3,15,17,18,19)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=96.4864 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 271.711 g/mol  logS: -3.52231  SlogP: 3.004  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0412368  Sterimol/B1: 2.097  Sterimol/B2: 2.84224  Sterimol/B3: 3.67451
  Sterimol/B4: 7.05027  Sterimol/L: 15.346 
 
 Surface and Volume Properties
  Accessible surface: 470.763  Positive charged surface: 283.862  Negative charged surface: 186.901  Volume: 238.375
  Hydrophobic surface: 321.593  Hydrophilic surface: 149.17
 
 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.