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COMGENEX-ZINC06773332

 MMsINC code: MMs01205238
Type: Tautomer
Formula: C15H18N2O3
SMILES:   O(C)c1ccc(-n2nc(CC)c(C(O)=O)c2CC)cc1
InChI:   InChI=1/C15H18N2O3/c1-4-12-14(15(18)19)13(5-2)17(16-12)10-6-8-11(20-3)9-7-10/h6-9H,4-5H2,1-3H3,(H,18,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.8585 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 274.32 g/mol  logS: -2.58889  SlogP: 2.70384  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0812527  Sterimol/B1: 2.17462  Sterimol/B2: 2.76153  Sterimol/B3: 3.86694
  Sterimol/B4: 7.55197  Sterimol/L: 14.8281 
 
 Surface and Volume Properties
  Accessible surface: 518.763  Positive charged surface: 350.504  Negative charged surface: 168.259  Volume: 266.5
  Hydrophobic surface: 371.981  Hydrophilic surface: 146.782
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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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Parent related molecule:


MMs01205237
COMGENEX-ZINC06773332