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NCID-ZINC05341320

 MMsINC code: MMs02453636
Type: Neutral
Formula: C7H6N2O4
SMILES:   O=C1NC(=O)NC=C1\C=C/C(O)=O
InChI:   InChI=1/C7H6N2O4/c10-5(11)2-1-4-3-8-7(13)9-6(4)12/h1-3H,(H,10,11)(H2,8,9,12,13)/b2-1-

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Potential Energy
Epot(MMFF94)=7.10354 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 182.135 g/mol  logS: -0.9243  SlogP: -0.6495  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.182799  Sterimol/B1: 2.34828  Sterimol/B2: 2.43319  Sterimol/B3: 3.95204
  Sterimol/B4: 4.58005  Sterimol/L: 10.5399 
 
 Surface and Volume Properties
  Accessible surface: 333.056  Positive charged surface: 185.776  Negative charged surface: 147.28  Volume: 146.125
  Hydrophobic surface: 110.742  Hydrophilic surface: 222.314
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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


MMs02453637
NCID-ZINC05341320