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PUBCHEM-ZINC05974471

 MMsINC code: MMs03470165
Type: Neutral
Formula: C13H13N3O
SMILES:   O=C(Nc1n[nH]c(c1)C1CC1)c1ccccc1
InChI:   InChI=1/C13H13N3O/c17-13(10-4-2-1-3-5-10)14-12-8-11(15-16-12)9-6-7-9/h1-5,8-9H,6-7H2,(H2,14,15,16,17)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.2085 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 227.267 g/mol  logS: -2.71706  SlogP: 2.5394  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0156625  Sterimol/B1: 2.75439  Sterimol/B2: 2.76694  Sterimol/B3: 3.69251
  Sterimol/B4: 3.9971  Sterimol/L: 15.5347 
 
 Surface and Volume Properties
  Accessible surface: 453.62  Positive charged surface: 255.347  Negative charged surface: 198.272  Volume: 225.75
  Hydrophobic surface: 308.164  Hydrophilic surface: 145.456
 
 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.