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NANOSIN-ZINC02027875

 MMsINC code: MMs02201822
Type: Neutral
Formula: C8H7BrN2O3
SMILES:   BrC1=CN(COCC#C)C(=O)NC1=O
InChI:   InChI=1/C8H7BrN2O3/c1-2-3-14-5-11-4-6(9)7(12)10-8(11)13/h1,4H,3,5H2,(H,10,12,13)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-0.117542 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 259.059 g/mol  logS: -2.23293  SlogP: 0.490708  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.194622  Sterimol/B1: 2.077  Sterimol/B2: 4.0121  Sterimol/B3: 5.0432
  Sterimol/B4: 5.14997  Sterimol/L: 12.3596 
 
 Surface and Volume Properties
  Accessible surface: 410.176  Positive charged surface: 162.364  Negative charged surface: 247.813  Volume: 190.25
  Hydrophobic surface: 245.991  Hydrophilic surface: 164.185
 
 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.