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NCID-ZINC05573761

 MMsINC code: MMs02476838
Type: Neutral
Formula: C16H14BrN3O5
SMILES:   BrC1=CN2C3OC(C(N=C2NC1=O)C3O)COC(=O)c1ccccc1
InChI:   InChI=1/C16H14BrN3O5/c17-9-6-20-14-12(21)11(18-16(20)19-13(9)22)10(25-14)7-24-15(23)8-4-2-1-3-5-8/h1-6,10-12,14,21H,7H2,(H,18,19,22)/t10-,11+,12+,14-/m1/s1

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Potential Energy
Epot(MMFF94)=77.6044 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.208 g/mol  logS: -3.85549  SlogP: 0.4444  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.120626  Sterimol/B1: 3.79308  Sterimol/B2: 4.37043  Sterimol/B3: 4.69487
  Sterimol/B4: 5.93114  Sterimol/L: 15.1462 
 
 Surface and Volume Properties
  Accessible surface: 587.721  Positive charged surface: 301.418  Negative charged surface: 286.302  Volume: 311.25
  Hydrophobic surface: 407.508  Hydrophilic surface: 180.213
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.