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CHEMBRIDGE-ZINC01188277

 MMsINC code: MMs00684044
Type: Neutral
Formula: C12H10BrN5O3
SMILES:   Brc1ccc(cc1[N+](=O)[O-])\C=N\NC(=O)c1[nH]nc(c1)C
InChI:   InChI=1/C12H10BrN5O3/c1-7-4-10(16-15-7)12(19)17-14-6-8-2-3-9(13)11(5-8)18(20)21/h2-6H,1H3,(H,15,16)(H,17,19)/b14-6+

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Potential Energy
Epot(MMFF94)=88.7122 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.148 g/mol  logS: -4.32112  SlogP: 2.15272  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00231813  Sterimol/B1: 2.1671  Sterimol/B2: 2.51209  Sterimol/B3: 4.28815
  Sterimol/B4: 4.43616  Sterimol/L: 18.3146 
 
 Surface and Volume Properties
  Accessible surface: 537.771  Positive charged surface: 235.941  Negative charged surface: 301.83  Volume: 263.25
  Hydrophobic surface: 330.85  Hydrophilic surface: 206.921
 
 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: no related molecules available.