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NCID-ZINC01585613

 MMsINC code: MMs02241951
Type: Neutral
Formula: C20H16ClN8+
SMILES:   Clc1nc(nc(n1)N)Nc1ccc(cc1)-c1[nH]c2cc(ccc2c1)-c1[nH+]cc[nH]1
InChI:   InChI=1/C20H15ClN8/c21-18-27-19(22)29-20(28-18)25-14-5-3-11(4-6-14)15-9-12-1-2-13(10-16(12)26-15)17-23-7-8-24-17/h1-10,26H,(H,23,24)(H3,22,25,27,28,29)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-17.5515 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.857 g/mol  logS: -8.28148  SlogP: 3.8083  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0116999  Sterimol/B1: 2.39726  Sterimol/B2: 2.82682  Sterimol/B3: 3.74607
  Sterimol/B4: 7.80697  Sterimol/L: 22.5374 
 
 Surface and Volume Properties
  Accessible surface: 679.199  Positive charged surface: 421.885  Negative charged surface: 251.761  Volume: 361.375
  Hydrophobic surface: 391.882  Hydrophilic surface: 287.317
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 2
  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


MMs02241952
NCID-ZINC01585613