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IBS-ZINC01447035

 MMsINC code: MMs01767889
Type: Neutral
Formula: C10H9BrN2O
SMILES:   BrC(CN1c2c(NC1=O)cccc2)=C
InChI:   InChI=1/C10H9BrN2O/c1-7(11)6-13-9-5-3-2-4-8(9)12-10(13)14/h2-5H,1,6H2,(H,12,14)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.0045 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 253.099 g/mol  logS: -3.15587  SlogP: 3.056  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0842379  Sterimol/B1: 3.01537  Sterimol/B2: 3.62054  Sterimol/B3: 3.84307
  Sterimol/B4: 4.73497  Sterimol/L: 11.6934 
 
 Surface and Volume Properties
  Accessible surface: 396.544  Positive charged surface: 193.457  Negative charged surface: 203.087  Volume: 199.125
  Hydrophobic surface: 280.111  Hydrophilic surface: 116.433
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.