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PUBCHEM-ZINC02044837

 MMsINC code: MMs02864479
Type: Neutral
Formula: C8H7N3O4
SMILES:   O=C1NC(=O)N(C=C1C#N)C(C(O)=O)C
InChI:   InChI=1/C8H7N3O4/c1-4(7(13)14)11-3-5(2-9)6(12)10-8(11)15/h3-4H,1H3,(H,13,14)(H,10,12,15)/t4-/m1/s1

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Potential Energy
Epot(MMFF94)=11.4797 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 209.161 g/mol  logS: -1.01707  SlogP: -0.581216  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.178857  Sterimol/B1: 2.32431  Sterimol/B2: 3.89228  Sterimol/B3: 4.18507
  Sterimol/B4: 5.02076  Sterimol/L: 11.5015 
 
 Surface and Volume Properties
  Accessible surface: 370.394  Positive charged surface: 199.722  Negative charged surface: 170.672  Volume: 171
  Hydrophobic surface: 89.6448  Hydrophilic surface: 280.7492
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs02864480
PUBCHEM-ZINC02044837