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NCID-ZINC01558115

 MMsINC code: MMs02221186
Type: Neutral
Formula: C15H13N5O2
SMILES:   o1cccc1CNc1ncnc2n(cnc12)Cc1occc1
InChI:   InChI=1/C15H13N5O2/c1-3-11(21-5-1)7-16-14-13-15(18-9-17-14)20(10-19-13)8-12-4-2-6-22-12/h1-6,9-10H,7-8H2,(H,16,17,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.0825 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.302 g/mol  logS: -4.51261  SlogP: 3.2055  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0838398  Sterimol/B1: 2.67664  Sterimol/B2: 3.18851  Sterimol/B3: 4.50967
  Sterimol/B4: 6.40241  Sterimol/L: 16.4129 
 
 Surface and Volume Properties
  Accessible surface: 544.11  Positive charged surface: 338.674  Negative charged surface: 205.436  Volume: 271.625
  Hydrophobic surface: 413.446  Hydrophilic surface: 130.664
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.