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IBS-ZINC04888955

 MMsINC code: MMs01905018
Type: Neutral
Formula: C13H10BrN3O3
SMILES:   Brc1cc(cnc1)C(=O)N\N=C/c1ccc(O)cc1O
InChI:   InChI=1/C13H10BrN3O3/c14-10-3-9(5-15-7-10)13(20)17-16-6-8-1-2-11(18)4-12(8)19/h1-7,18-19H,(H,17,20)/b16-6-

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Potential Energy
Epot(MMFF94)=114.369 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.145 g/mol  logS: -2.6465  SlogP: 2.0192  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0199617  Sterimol/B1: 2.097  Sterimol/B2: 3.39384  Sterimol/B3: 3.44009
  Sterimol/B4: 6.01114  Sterimol/L: 15.3826 
 
 Surface and Volume Properties
  Accessible surface: 500.364  Positive charged surface: 257.847  Negative charged surface: 242.517  Volume: 257.125
  Hydrophobic surface: 303.114  Hydrophilic surface: 197.25
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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: no related molecules available.