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NCID-ZINC01686697

 MMsINC code: MMs02319552
Type: Ionized
Formula: C6H5N2O5-
SMILES:   O(C)C=1C(=O)NC(=O)NC=1C(=O)[O-]
InChI:   InChI=1/C6H6N2O5/c1-13-3-2(5(10)11)7-6(12)8-4(3)9/h1H3,(H,10,11)(H2,7,8,9,12)/p-1

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Potential Energy
Epot(MMFF94)=6.78514 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 185.115 g/mol  logS: -1.05455  SlogP: -2.5663  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0504611  Sterimol/B1: 2.33354  Sterimol/B2: 2.8744  Sterimol/B3: 3.81847
  Sterimol/B4: 5.56336  Sterimol/L: 10.4095 
 
 Surface and Volume Properties
  Accessible surface: 327.949  Positive charged surface: 181.478  Negative charged surface: 146.471  Volume: 140.75
  Hydrophobic surface: 89.2638  Hydrophilic surface: 238.6852
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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:


MMs02319551
NCID-ZINC01686697