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PUBCHEM-ZINC02067784

 MMsINC code: MMs02868726
Type: Ionized
Formula: C18H13BrN3O3-
SMILES:   Brc1ccc(N2NC(=C)\C(=C/Nc3ccccc3C(=O)[O-])\C2=O)cc1
InChI:   InChI=1/C18H14BrN3O3/c1-11-15(10-20-16-5-3-2-4-14(16)18(24)25)17(23)22(21-11)13-8-6-12(19)7-9-13/h2-10,20-21H,1H2,(H,24,25)/p-1/b15-10-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.1179 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.224 g/mol  logS: -5.08209  SlogP: 2.1735  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.00360902  Sterimol/B1: 2.14211  Sterimol/B2: 2.30217  Sterimol/B3: 2.76
  Sterimol/B4: 9.14402  Sterimol/L: 18.7446 
 
 Surface and Volume Properties
  Accessible surface: 595.74  Positive charged surface: 246.954  Negative charged surface: 348.786  Volume: 326.25
  Hydrophobic surface: 443.717  Hydrophilic surface: 152.023
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  Acid groups: 2  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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Parent related molecule:


MMs02868725
PUBCHEM-ZINC02067784