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NANOSIN-ZINC01954671

MMsINC code: MMs02200646

Type: Neutral
Formula: C8H7N7O3
SMILES:   o1c(ccc1[N+](=O)[O-])\C=C\C=N\Nc1[nH]nnn1
InChI:   InChI=1/C8H7N7O3/c16-15(17)7-4-3-6(18-7)2-1-5-9-10-8-11-13-14-12-8/h1-5H,(H2,10,11,12,13,14)/b2-1+,9-5+

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Potential Energy
Epot(MMFF94)=73.486 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 249.19 g/mol  logS: -2.91811  SlogP: 0.812  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.90951e-07  Sterimol/B1: 2.09833  Sterimol/B2: 2.09865  Sterimol/B3: 2.56121
  Sterimol/B4: 6.40743  Sterimol/L: 16.4848 
 
 Surface and Volume Properties
  Accessible surface: 467.035  Positive charged surface: 198.887  Negative charged surface: 234.352  Volume: 200.75
  Hydrophobic surface: 196.042  Hydrophilic surface: 270.993
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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


MMs02200647
NANOSIN-ZINC01954671