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IFLAB-ZINC04342274

 MMsINC code: MMs02045560
Type: Neutral
Formula: C14H9BrN4O2
SMILES:   Brc1ccc(Nc2ncnc3c2cc([N+](=O)[O-])cc3)cc1
InChI:   InChI=1/C14H9BrN4O2/c15-9-1-3-10(4-2-9)18-14-12-7-11(19(20)21)5-6-13(12)16-8-17-14/h1-8H,(H,16,17,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.6657 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.156 g/mol  logS: -5.94662  SlogP: 4.0441  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0203377  Sterimol/B1: 2.14975  Sterimol/B2: 3.24376  Sterimol/B3: 4.58253
  Sterimol/B4: 5.65054  Sterimol/L: 16.1184 
 
 Surface and Volume Properties
  Accessible surface: 506.896  Positive charged surface: 204.628  Negative charged surface: 296.725  Volume: 265.25
  Hydrophobic surface: 352.399  Hydrophilic surface: 154.497
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.