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ASINEX-ZINC00150078

 MMsINC code: MMs00082841
Type: Ionized
Formula: C13H11BrN3O2-
SMILES:   Brc1cc(C(=O)[O-])c(Nc2nc(cc(n2)C)C)cc1
InChI:   InChI=1/C13H12BrN3O2/c1-7-5-8(2)16-13(15-7)17-11-4-3-9(14)6-10(11)12(18)19/h3-6H,1-2H3,(H,18,19)(H,15,16,17)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=14.7549 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.154 g/mol  logS: -4.45682  SlogP: 1.96304  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0099108  Sterimol/B1: 2.07977  Sterimol/B2: 2.37492  Sterimol/B3: 2.38361
  Sterimol/B4: 7.77131  Sterimol/L: 14.4229 
 
 Surface and Volume Properties
  Accessible surface: 508.115  Positive charged surface: 235.107  Negative charged surface: 273.007  Volume: 256.125
  Hydrophobic surface: 397.1  Hydrophilic surface: 111.015
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs00082840
ASINEX-ZINC00150078