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ASINEX-ZINC04243878

 MMsINC code: MMs00321444
Type: Ionized
Formula: C6H6N3O4-
SMILES:   O=C([O-])Cn1c(ncc1[N+](=O)[O-])C
InChI:   InChI=1/C6H7N3O4/c1-4-7-2-5(9(12)13)8(4)3-6(10)11/h2H,3H2,1H3,(H,10,11)/p-1

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Potential Energy
Epot(MMFF94)=15.5337 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 184.131 g/mol  logS: -1.23318  SlogP: -0.88398  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.156906  Sterimol/B1: 2.86934  Sterimol/B2: 3.26253  Sterimol/B3: 3.27371
  Sterimol/B4: 5.21535  Sterimol/L: 9.57675 
 
 Surface and Volume Properties
  Accessible surface: 337.368  Positive charged surface: 146.528  Negative charged surface: 190.84  Volume: 146.875
  Hydrophobic surface: 164.249  Hydrophilic surface: 173.119
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 2  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:


MMs00321443
ASINEX-ZINC04243878