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PUBCHEM-ZINC03870024

 MMsINC code: MMs03079175
Type: Tautomer
Formula: C5H8N3O4+
SMILES:   O(\C(\O)=C/[N+]#N)CC(N)C(O)=O
InChI:   InChI=1/C5H7N3O4/c6-3(5(10)11)2-12-4(9)1-8-7/h1,3H,2,6H2,(H-,9,10,11)/p+1/b4-1+/t3-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.6774 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 174.136 g/mol  logS: 0.68769  SlogP: -0.37512  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0692341  Sterimol/B1: 2.64925  Sterimol/B2: 2.8503  Sterimol/B3: 2.99558
  Sterimol/B4: 4.07002  Sterimol/L: 12.5289 
 
 Surface and Volume Properties
  Accessible surface: 361.296  Positive charged surface: 195.094  Negative charged surface: 166.201  Volume: 144.375
  Hydrophobic surface: 110.169  Hydrophilic surface: 251.127
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs03079174
PUBCHEM-ZINC03870024