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PUBCHEM-ZINC05939473

 MMsINC code: MMs03453452
Type: Neutral
Formula: C20H15N5O2
SMILES:   o1cc(c2c1nc(nc2N)N)CNc1c-2c(ccc1)C(=O)c1c-2cccc1
InChI:   InChI=1/C20H15N5O2/c21-18-15-10(9-27-19(15)25-20(22)24-18)8-23-14-7-3-6-13-16(14)11-4-1-2-5-12(11)17(13)26/h1-7,9,23H,8H2,(H4,21,22,24,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.9143 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.373 g/mol  logS: -7.27038  SlogP: 3.4771  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116951  Sterimol/B1: 2.98829  Sterimol/B2: 4.09459  Sterimol/B3: 4.85606
  Sterimol/B4: 8.96113  Sterimol/L: 15.7325 
 
 Surface and Volume Properties
  Accessible surface: 585.511  Positive charged surface: 330.508  Negative charged surface: 240.087  Volume: 323.875
  Hydrophobic surface: 337.646  Hydrophilic surface: 247.865
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.