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IBS-ZINC02116020

 MMsINC code: MMs01788752
Type: Ionized
Formula: C6H6N3O4-
SMILES:   O=C1NC(=O)NC=C1NCC(=O)[O-]
InChI:   InChI=1/C6H7N3O4/c10-4(11)2-7-3-1-8-6(13)9-5(3)12/h1,7H,2H2,(H,10,11)(H2,8,9,12,13)/p-1

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Potential Energy
Epot(MMFF94)=20.1713 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 184.131 g/mol  logS: -0.50183  SlogP: -2.9933  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0132593  Sterimol/B1: 2.38094  Sterimol/B2: 2.38348  Sterimol/B3: 2.51709
  Sterimol/B4: 5.17657  Sterimol/L: 12.4607 
 
 Surface and Volume Properties
  Accessible surface: 342.84  Positive charged surface: 185.686  Negative charged surface: 157.154  Volume: 144
  Hydrophobic surface: 86.6101  Hydrophilic surface: 256.2299
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  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:


MMs01788751
IBS-ZINC02116020