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NCID-ZINC01606777

 MMsINC code: MMs02258640
Type: Neutral
Formula: C6H7N3O3
SMILES:   O=C1N=C(NCC(O)=O)C=CN1
InChI:   InChI=1/C6H7N3O3/c10-5(11)3-8-4-1-2-7-6(12)9-4/h1-2H,3H2,(H,10,11)(H2,7,8,9,12)

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Potential Energy
Epot(MMFF94)=-0.590462 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 169.14 g/mol  logS: -0.50366  SlogP: -0.704  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0112807  Sterimol/B1: 2.37341  Sterimol/B2: 2.37568  Sterimol/B3: 2.5274
  Sterimol/B4: 5.5444  Sterimol/L: 11.8415 
 
 Surface and Volume Properties
  Accessible surface: 337.43  Positive charged surface: 198.542  Negative charged surface: 138.888  Volume: 142.625
  Hydrophobic surface: 115.812  Hydrophilic surface: 221.618
 
 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


MMs02258641
NCID-ZINC01606777