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NCID-ZINC01578020

 MMsINC code: MMs02236168
Type: Neutral
Formula: C6H7N3O2
SMILES:   OC(=O)c1nc(ncc1N)C
InChI:   InChI=1/C6H7N3O2/c1-3-8-2-4(7)5(9-3)6(10)11/h2H,7H2,1H3,(H,10,11)

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Potential Energy
Epot(MMFF94)=55.518 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 153.141 g/mol  logS: -0.12323  SlogP: 0.06542  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.018543  Sterimol/B1: 2.09983  Sterimol/B2: 2.51202  Sterimol/B3: 4.16965
  Sterimol/B4: 4.85219  Sterimol/L: 9.79997 
 
 Surface and Volume Properties
  Accessible surface: 322.175  Positive charged surface: 223.56  Negative charged surface: 98.6146  Volume: 132.375
  Hydrophobic surface: 140.658  Hydrophilic surface: 181.517
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs02236169
NCID-ZINC01578020