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PUBCHEM-ZINC02067784

 MMsINC code: MMs02868725
Type: Neutral
Formula: C18H14BrN3O3
SMILES:   Brc1ccc(N2NC(=C)\C(=C/Nc3ccccc3C(O)=O)\C2=O)cc1
InChI:   InChI=1/C18H14BrN3O3/c1-11-15(10-20-16-5-3-2-4-14(16)18(24)25)17(23)22(21-11)13-8-6-12(19)7-9-13/h2-10,20-21H,1H2,(H,24,25)/b15-10-

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Potential Energy
Epot(MMFF94)=119.281 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.232 g/mol  logS: -4.82164  SlogP: 3.5082  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.000886321  Sterimol/B1: 2.097  Sterimol/B2: 2.28528  Sterimol/B3: 2.40074
  Sterimol/B4: 9.55532  Sterimol/L: 18.1046 
 
 Surface and Volume Properties
  Accessible surface: 591.747  Positive charged surface: 273.445  Negative charged surface: 318.302  Volume: 325.125
  Hydrophobic surface: 432.88  Hydrophilic surface: 158.867
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 3  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


MMs02868726
PUBCHEM-ZINC02067784