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NCID-ZINC04896683

 MMsINC code: MMs02413736
Type: Neutral
Formula: C5H6BrN3O2
SMILES:   BrC=1C(=O)NC(=O)NC=1NC
InChI:   InChI=1/C5H6BrN3O2/c1-7-3-2(6)4(10)9-5(11)8-3/h1H3,(H3,7,8,9,10,11)

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Potential Energy
Epot(MMFF94)=-13.3617 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 220.026 g/mol  logS: -1.69383  SlogP: -0.2819  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0214991  Sterimol/B1: 2.3747  Sterimol/B2: 2.37541  Sterimol/B3: 4.05886
  Sterimol/B4: 5.54578  Sterimol/L: 9.82916 
 
 Surface and Volume Properties
  Accessible surface: 328.445  Positive charged surface: 175.029  Negative charged surface: 153.415  Volume: 147.625
  Hydrophobic surface: 170.099  Hydrophilic surface: 158.346
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  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.