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PUBCHEM-ZINC06824798

 MMsINC code: MMs03869206
Type: Neutral
Formula: C11H11BrN3O2+
SMILES:   Brc1ccc(O)cc1\C=C\1/[N+](C)=C(NC/1=O)N
InChI:   InChI=1/C11H10BrN3O2/c1-15-9(10(17)14-11(15)13)5-6-4-7(16)2-3-8(6)12/h2-5H,1H3,(H3,13,14,16,17)/p+1

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Potential Energy
Epot(MMFF94)=365073 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.132 g/mol  logS: -3.27857  SlogP: 0.5824  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0871924  Sterimol/B1: 2.2158  Sterimol/B2: 3.16863  Sterimol/B3: 3.67882
  Sterimol/B4: 6.74715  Sterimol/L: 11.9673 
 
 Surface and Volume Properties
  Accessible surface: 439.304  Positive charged surface: 250.682  Negative charged surface: 188.623  Volume: 226.625
  Hydrophobic surface: 239.103  Hydrophilic surface: 200.201
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 3
  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.