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ENAMINE-ZINC05823238

 MMsINC code: MMs01640742
Type: Neutral
Formula: C14H13BrN2O3
SMILES:   Brc1oc(cc1)C(=O)NNC(=O)c1ccc(cc1C)C
InChI:   InChI=1/C14H13BrN2O3/c1-8-3-4-10(9(2)7-8)13(18)16-17-14(19)11-5-6-12(15)20-11/h3-7H,1-2H3,(H,16,18)(H,17,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.9193 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.173 g/mol  logS: -5.68446  SlogP: 2.73374  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00565706  Sterimol/B1: 2.44241  Sterimol/B2: 2.51603  Sterimol/B3: 3.04961
  Sterimol/B4: 5.68754  Sterimol/L: 17.367 
 
 Surface and Volume Properties
  Accessible surface: 541.588  Positive charged surface: 253.2  Negative charged surface: 288.388  Volume: 274.375
  Hydrophobic surface: 442.341  Hydrophilic surface: 99.247
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.