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PUBCHEM-ZINC05855483

 MMsINC code: MMs03419366
Type: Neutral
Formula: C15H13N3O2
SMILES:   O=C1N(c2c(N(c3ncccc13)C(=O)C)cccc2)C
InChI:   InChI=1/C15H13N3O2/c1-10(19)18-13-8-4-3-7-12(13)17(2)15(20)11-6-5-9-16-14(11)18/h3-9H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.22 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 267.288 g/mol  logS: -2.58382  SlogP: 2.3562  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.293527  Sterimol/B1: 2.28118  Sterimol/B2: 2.45584  Sterimol/B3: 5.39917
  Sterimol/B4: 6.56216  Sterimol/L: 11.6365 
 
 Surface and Volume Properties
  Accessible surface: 461.605  Positive charged surface: 288.398  Negative charged surface: 173.206  Volume: 248.25
  Hydrophobic surface: 394.756  Hydrophilic surface: 66.849
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.