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PUBCHEM-ZINC01031795

 MMsINC code: MMs02760261
Type: Neutral
Formula: C18H15N3O2
SMILES:   O(C(=O)c1cnn(c1\C=N\c1ccccc1)-c1ccccc1)C
InChI:   InChI=1/C18H15N3O2/c1-23-18(22)16-12-20-21(15-10-6-3-7-11-15)17(16)13-19-14-8-4-2-5-9-14/h2-13H,1H3/b19-13+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.3205 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.337 g/mol  logS: -3.99818  SlogP: 3.4095  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0546372  Sterimol/B1: 2.53851  Sterimol/B2: 2.99618  Sterimol/B3: 3.08973
  Sterimol/B4: 10.4677  Sterimol/L: 13.5252 
 
 Surface and Volume Properties
  Accessible surface: 561.839  Positive charged surface: 350.253  Negative charged surface: 211.586  Volume: 298.875
  Hydrophobic surface: 508.157  Hydrophilic surface: 53.682
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.