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PUBCHEM-ZINC06427520

 MMsINC code: MMs03726614
Type: Neutral
Formula: C12H13N3O
SMILES:   O=C(Nc1n[nH]c(c1)C)c1ccc(cc1)C
InChI:   InChI=1/C12H13N3O/c1-8-3-5-10(6-4-8)12(16)13-11-7-9(2)14-15-11/h3-7H,1-2H3,(H2,13,14,15,16)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.6833 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 215.256 g/mol  logS: -2.88948  SlogP: 2.27884  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00697186  Sterimol/B1: 2.51217  Sterimol/B2: 2.51501  Sterimol/B3: 3.7966
  Sterimol/B4: 3.8193  Sterimol/L: 15.424 
 
 Surface and Volume Properties
  Accessible surface: 447.431  Positive charged surface: 261.056  Negative charged surface: 186.375  Volume: 214
  Hydrophobic surface: 324.26  Hydrophilic surface: 123.171
 
 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.