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CHEMBRIDGE-ZINC05028013

 MMsINC code: MMs00828967
Type: Neutral
Formula: C17H11BrN4O3
SMILES:   Brc1cc(cc([N+](=O)[O-])c1O)\C=C(/C#N)\c1[nH]c2c(n1)cc(cc2)C
InChI:   InChI=1/C17H11BrN4O3/c1-9-2-3-13-14(4-9)21-17(20-13)11(8-19)5-10-6-12(18)16(23)15(7-10)22(24)25/h2-7,23H,1H3,(H,20,21)/b11-5-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.57 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.204 g/mol  logS: -6.26323  SlogP: 4.3118  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0847888  Sterimol/B1: 2.22686  Sterimol/B2: 3.37119  Sterimol/B3: 5.29355
  Sterimol/B4: 10.0702  Sterimol/L: 13.6728 
 
 Surface and Volume Properties
  Accessible surface: 555.549  Positive charged surface: 242.209  Negative charged surface: 313.34  Volume: 311.125
  Hydrophobic surface: 348.51  Hydrophilic surface: 207.039
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.