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NCID-ZINC01565768

 MMsINC code: MMs02227250
Type: Neutral
Formula: C6H7BrN4O
SMILES:   Brc1c[nH]cc1C(=O)NC(N)=N
InChI:   InChI=1/C6H7BrN4O/c7-4-2-10-1-3(4)5(12)11-6(8)9/h1-2,10H,(H4,8,9,11,12)

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Potential Energy
Epot(MMFF94)=-12.4096 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 231.053 g/mol  logS: -1.5999  SlogP: 0.40047  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00425942  Sterimol/B1: 2.097  Sterimol/B2: 2.2452  Sterimol/B3: 2.4248
  Sterimol/B4: 6.25394  Sterimol/L: 11.1863 
 
 Surface and Volume Properties
  Accessible surface: 365.664  Positive charged surface: 177.588  Negative charged surface: 188.076  Volume: 166.75
  Hydrophobic surface: 133.502  Hydrophilic surface: 232.162
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs02227251
NCID-ZINC01565768