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TIMTEC-ZINC00677058

 MMsINC code: MMs03946293
Type: Neutral
Formula: C16H13BrN5O4+
SMILES:   Brc1[n+](c2c([nH]1)N(C)C(=O)NC2=O)CCN1C(=O)c2c(cccc2)C1=O
InChI:   InChI=1/C16H12BrN5O4/c1-20-11-10(12(23)19-16(20)26)21(15(17)18-11)6-7-22-13(24)8-4-2-3-5-9(8)14(22)25/h2-5H,6-7H2,1H3,(H,19,23,26)/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=18.3005 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.215 g/mol  logS: -4.80625  SlogP: 0.9269  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0158017  Sterimol/B1: 2.55047  Sterimol/B2: 2.93569  Sterimol/B3: 4.92256
  Sterimol/B4: 5.46328  Sterimol/L: 17.502 
 
 Surface and Volume Properties
  Accessible surface: 572.198  Positive charged surface: 327.959  Negative charged surface: 244.239  Volume: 317
  Hydrophobic surface: 354.308  Hydrophilic surface: 217.89
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.