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CHEMBLOCK-ZINC04744522

 MMsINC code: MMs00575894
Type: Neutral
Formula: C20H14BrN3O2
SMILES:   Brc1ccc(cc1)Cn1nc(c2cc([N+](=O)[O-])ccc12)-c1ccccc1
InChI:   InChI=1/C20H14BrN3O2/c21-16-8-6-14(7-9-16)13-23-19-11-10-17(24(25)26)12-18(19)20(22-23)15-4-2-1-3-5-15/h1-12H,13H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.582 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.255 g/mol  logS: -7.60531  SlogP: 5.6887  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.126497  Sterimol/B1: 2.78806  Sterimol/B2: 4.43368  Sterimol/B3: 4.53015
  Sterimol/B4: 9.65015  Sterimol/L: 15.5289 
 
 Surface and Volume Properties
  Accessible surface: 616.984  Positive charged surface: 244.446  Negative charged surface: 366.752  Volume: 341
  Hydrophobic surface: 510.494  Hydrophilic surface: 106.49
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.