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AURORAFEINCHEMIE-ZINC03958122

 MMsINC code: MMs00459415
Type: Ionized
Formula: C9H5N5O3-2
SMILES:   O=C(Nc1nnn[n-]1)c1ccccc1C(=O)[O-]
InChI:   InChI=1/C9H7N5O3/c15-7(10-9-11-13-14-12-9)5-3-1-2-4-6(5)8(16)17/h1-4H,(H3,10,11,12,13,14,15,16,17)/p-2

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Potential Energy
Epot(MMFF94)=9.52296 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 231.171 g/mol  logS: -2.16143  SlogP: -1.5554  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0145331  Sterimol/B1: 2.3328  Sterimol/B2: 2.64739  Sterimol/B3: 2.83274
  Sterimol/B4: 6.29954  Sterimol/L: 13.2011 
 
 Surface and Volume Properties
  Accessible surface: 394.659  Positive charged surface: 129.697  Negative charged surface: 264.962  Volume: 185.5
  Hydrophobic surface: 159.141  Hydrophilic surface: 235.518
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 6  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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Parent related molecule:


MMs00459414
AURORAFEINCHEMIE-ZINC03958122