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CHEMBRIDGE-ZINC04046698

 MMsINC code: MMs00760783
Type: Neutral
Formula: C19H18N8S
SMILES:   S(c1nc(nc(n1)Nc1ccccc1C)Nc1ccccc1C)c1[nH]ncn1
InChI:   InChI=1/C19H18N8S/c1-12-7-3-5-9-14(12)22-16-24-17(23-15-10-6-4-8-13(15)2)26-19(25-16)28-18-20-11-21-27-18/h3-11H,1-2H3,(H,20,21,27)(H2,22,23,24,25,26)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.7993 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.475 g/mol  logS: -7.8625  SlogP: 4.24494  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.049909  Sterimol/B1: 2.90348  Sterimol/B2: 3.87669  Sterimol/B3: 5.73084
  Sterimol/B4: 8.70678  Sterimol/L: 16.0501 
 
 Surface and Volume Properties
  Accessible surface: 650.248  Positive charged surface: 394.352  Negative charged surface: 255.897  Volume: 359.5
  Hydrophobic surface: 486.103  Hydrophilic surface: 164.145
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  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.