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PUBCHEM-ZINC01093685

 MMsINC code: MMs02768389
Type: Neutral
Formula: C18H15BrN4O3
SMILES:   Brc1cc(\C=N\c2c(n(nc2C)-c2ccc([N+](=O)[O-])cc2)C)c(O)cc1
InChI:   InChI=1/C18H15BrN4O3/c1-11-18(20-10-13-9-14(19)3-8-17(13)24)12(2)22(21-11)15-4-6-16(7-5-15)23(25)26/h3-10,24H,1-2H3/b20-10+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.176 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.247 g/mol  logS: -5.60898  SlogP: 4.61604  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0584749  Sterimol/B1: 2.15267  Sterimol/B2: 3.56061  Sterimol/B3: 4.59272
  Sterimol/B4: 7.54828  Sterimol/L: 19.0166 
 
 Surface and Volume Properties
  Accessible surface: 628.608  Positive charged surface: 275.227  Negative charged surface: 353.381  Volume: 340.125
  Hydrophobic surface: 489.648  Hydrophilic surface: 138.96
 
 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.