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TIMTEC-ZINC00722412

 MMsINC code: MMs03946460
Type: Neutral
Formula: C15H12BrN4O3+
SMILES:   Brc1ccc(cc1)-c1oc2[n+](c3c([nH]2)N(C)C(=O)N(C)C3=O)c1
InChI:   InChI=1/C15H11BrN4O3/c1-18-12-11(13(21)19(2)15(18)22)20-7-10(23-14(20)17-12)8-3-5-9(16)6-4-8/h3-7H,1-2H3/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.4264 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.19 g/mol  logS: -5.62526  SlogP: 2.4177  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00551655  Sterimol/B1: 2.22345  Sterimol/B2: 2.50977  Sterimol/B3: 2.51289
  Sterimol/B4: 7.13603  Sterimol/L: 17.4339 
 
 Surface and Volume Properties
  Accessible surface: 545.642  Positive charged surface: 334.57  Negative charged surface: 211.071  Volume: 294.125
  Hydrophobic surface: 406.172  Hydrophilic surface: 139.47
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 3
  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.