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CHEMDIV-ZINC04939306

 MMsINC code: MMs00971870
Type: Ionized
Formula: C17H13BrN3O2-
SMILES:   Brc1cc2c(nc(nc2-c2ccccc2)NC(C(=O)[O-])C)cc1
InChI:   InChI=1/C17H14BrN3O2/c1-10(16(22)23)19-17-20-14-8-7-12(18)9-13(14)15(21-17)11-5-3-2-4-6-11/h2-10H,1H3,(H,22,23)(H,19,20,21)/p-1/t10-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.1294 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.214 g/mol  logS: -6.60169  SlogP: 2.6096  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0836147  Sterimol/B1: 2.61979  Sterimol/B2: 4.46122  Sterimol/B3: 4.61742
  Sterimol/B4: 7.2442  Sterimol/L: 14.6791 
 
 Surface and Volume Properties
  Accessible surface: 575.846  Positive charged surface: 267.362  Negative charged surface: 302.885  Volume: 305.5
  Hydrophobic surface: 429.82  Hydrophilic surface: 146.026
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  Basic groups: 0
  Chiral centers: 1
 
 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:


MMs00971869
CHEMDIV-ZINC04939306