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PUBCHEM-ZINC03190595

MMsINC code: MMs03006448

Type: Neutral
Formula: C18H13N3O2
SMILES:   OC(=O)c1c2c(nc3c1cccc3)n(nc2C)-c1ccccc1
InChI:   InChI=1/C18H13N3O2/c1-11-15-16(18(22)23)13-9-5-6-10-14(13)19-17(15)21(20-11)12-7-3-2-4-8-12/h2-10H,1H3,(H,22,23)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=97.6984 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 303.321 g/mol  logS: -5.49386  SlogP: 3.58032  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0329689  Sterimol/B1: 2.23931  Sterimol/B2: 2.80532  Sterimol/B3: 2.93748
  Sterimol/B4: 9.663  Sterimol/L: 14.1379 
 
 Surface and Volume Properties
  Accessible surface: 521.292  Positive charged surface: 271.324  Negative charged surface: 239.307  Volume: 283
  Hydrophobic surface: 423.85  Hydrophilic surface: 97.442
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs03006449
PUBCHEM-ZINC03190595