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NCID-ZINC01021371

 MMsINC code: MMs02218256
Type: Neutral
Formula: C5H6BrN3O2
SMILES:   BrC=1C(=O)N(C)C(=O)NC=1N
InChI:   InChI=1/C5H6BrN3O2/c1-9-4(10)2(6)3(7)8-5(9)11/h7H2,1H3,(H,8,11)

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Potential Energy
Epot(MMFF94)=-7.28664 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 220.026 g/mol  logS: -1.51226  SlogP: -0.2004  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0199281  Sterimol/B1: 2.16904  Sterimol/B2: 2.51305  Sterimol/B3: 4.01545
  Sterimol/B4: 4.78654  Sterimol/L: 9.47742 
 
 Surface and Volume Properties
  Accessible surface: 329.913  Positive charged surface: 183.361  Negative charged surface: 146.553  Volume: 146.25
  Hydrophobic surface: 162.191  Hydrophilic surface: 167.722
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.