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PUBCHEM-ZINC02787771

 MMsINC code: MMs02926522
Type: Neutral
Formula: C15H17N3O3
SMILES:   O(C(=O)C(=O)Nc1nn(cc1)Cc1ccccc1C)CC
InChI:   InChI=1/C15H17N3O3/c1-3-21-15(20)14(19)16-13-8-9-18(17-13)10-12-7-5-4-6-11(12)2/h4-9H,3,10H2,1-2H3,(H,16,17,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.8306 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 287.319 g/mol  logS: -3.20548  SlogP: 2.00782  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0718519  Sterimol/B1: 3.88621  Sterimol/B2: 4.26187  Sterimol/B3: 4.59663
  Sterimol/B4: 5.08936  Sterimol/L: 16.9728 
 
 Surface and Volume Properties
  Accessible surface: 556.468  Positive charged surface: 350.049  Negative charged surface: 206.419  Volume: 277.125
  Hydrophobic surface: 390.83  Hydrophilic surface: 165.638
 
 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.