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ASINEX-ZINC00150078

 MMsINC code: MMs00082840
Type: Neutral
Formula: C13H12BrN3O2
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)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.58 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.162 g/mol  logS: -4.19637  SlogP: 3.29774  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.062571  Sterimol/B1: 2.11586  Sterimol/B2: 2.57312  Sterimol/B3: 3.98376
  Sterimol/B4: 7.43416  Sterimol/L: 14.0067 
 
 Surface and Volume Properties
  Accessible surface: 506.557  Positive charged surface: 266.478  Negative charged surface: 240.079  Volume: 258.375
  Hydrophobic surface: 382.352  Hydrophilic surface: 124.205
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  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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Ions/Tautomers related molecules


MMs00082841
ASINEX-ZINC00150078