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PUBCHEM-ZINC05686913

MMsINC code: MMs03348324

Type: Neutral
Formula: C13H13N3O
SMILES:   O=C1N(c2c(-c3n[nH]c(c13)C)cccc2)CC
InChI:   InChI=1/C13H13N3O/c1-3-16-10-7-5-4-6-9(10)12-11(13(16)17)8(2)14-15-12/h4-7H,3H2,1-2H3,(H,14,15)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=58.2219 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 227.267 g/mol  logS: -3.0752  SlogP: 2.36522  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0497238  Sterimol/B1: 2.0734  Sterimol/B2: 2.39992  Sterimol/B3: 3.42868
  Sterimol/B4: 7.86744  Sterimol/L: 12.3267 
 
 Surface and Volume Properties
  Accessible surface: 430.739  Positive charged surface: 266.563  Negative charged surface: 164.176  Volume: 219.875
  Hydrophobic surface: 312.766  Hydrophilic surface: 117.973
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.