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PUBCHEM-ZINC02522137

 MMsINC code: MMs02893240
Type: Neutral
Formula: C17H15N3O2
SMILES:   O(C)c1ccc(cc1)C(=O)c1cnn(c1N)-c1ccccc1
InChI:   InChI=1/C17H15N3O2/c1-22-14-9-7-12(8-10-14)16(21)15-11-19-20(17(15)18)13-5-3-2-4-6-13/h2-11H,18H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=131.062 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 293.326 g/mol  logS: -3.69412  SlogP: 2.6941  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0114379  Sterimol/B1: 2.59336  Sterimol/B2: 2.60345  Sterimol/B3: 2.69474
  Sterimol/B4: 6.10829  Sterimol/L: 17.9204 
 
 Surface and Volume Properties
  Accessible surface: 529.385  Positive charged surface: 314.551  Negative charged surface: 214.834  Volume: 280.375
  Hydrophobic surface: 435.862  Hydrophilic surface: 93.523
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.