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MAYBRIDGE-ZINC00068635

 MMsINC code: MMs02127066
Type: Neutral
Formula: C17H13N5O2
SMILES:   o1ncc(c1-c1ccccc1)-c1nnnn1-c1ccc(OC)cc1
InChI:   InChI=1/C17H13N5O2/c1-23-14-9-7-13(8-10-14)22-17(19-20-21-22)15-11-18-24-16(15)12-5-3-2-4-6-12/h2-11H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.56 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.324 g/mol  logS: -4.8309  SlogP: 2.9929  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.132077  Sterimol/B1: 1.969  Sterimol/B2: 2.95142  Sterimol/B3: 5.67596
  Sterimol/B4: 7.56309  Sterimol/L: 14.8407 
 
 Surface and Volume Properties
  Accessible surface: 531.483  Positive charged surface: 280.575  Negative charged surface: 220.592  Volume: 289.875
  Hydrophobic surface: 455.056  Hydrophilic surface: 76.427
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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.