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CHEMSTAR-ZINC03136486

 MMsINC code: MMs01083678
Type: Neutral
Formula: C15H12BrN3O5
SMILES:   Brc1cc(OCC(=O)N\N=C\C=C\c2oc([N+](=O)[O-])cc2)ccc1
InChI:   InChI=1/C15H12BrN3O5/c16-11-3-1-4-13(9-11)23-10-14(20)18-17-8-2-5-12-6-7-15(24-12)19(21)22/h1-9H,10H2,(H,18,20)/b5-2+,17-8+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.779 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.181 g/mol  logS: -6.06424  SlogP: 3.1445  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00135652  Sterimol/B1: 2.37376  Sterimol/B2: 2.37635  Sterimol/B3: 3.74275
  Sterimol/B4: 6.30847  Sterimol/L: 21.4029 
 
 Surface and Volume Properties
  Accessible surface: 636.939  Positive charged surface: 268.414  Negative charged surface: 368.525  Volume: 310
  Hydrophobic surface: 426.657  Hydrophilic surface: 210.282
 
 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.