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ENAMINE-ZINC05255676

 MMsINC code: MMs01602144
Type: Neutral
Formula: C17H12BrN5O2
SMILES:   Brc1ccc(cc1)-c1nn(nn1)CCN1C(=O)c2c(cccc2)C1=O
InChI:   InChI=1/C17H12BrN5O2/c18-12-7-5-11(6-8-12)15-19-21-23(20-15)10-9-22-16(24)13-3-1-2-4-14(13)17(22)25/h1-8H,9-10H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.1596 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.22 g/mol  logS: -5.34971  SlogP: 2.6652  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0105255  Sterimol/B1: 2.60736  Sterimol/B2: 2.8749  Sterimol/B3: 3.0103
  Sterimol/B4: 5.4712  Sterimol/L: 20.4279 
 
 Surface and Volume Properties
  Accessible surface: 611.035  Positive charged surface: 270.773  Negative charged surface: 340.262  Volume: 316.125
  Hydrophobic surface: 469.761  Hydrophilic surface: 141.274
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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.