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NCID-ZINC05520763

 MMsINC code: MMs02470387
Type: Neutral
Formula: C6H7N3O3
SMILES:   O1N=C(CC1C(N)C(O)=O)C#N
InChI:   InChI=1/C6H7N3O3/c7-2-3-1-4(12-9-3)5(8)6(10)11/h4-5H,1,8H2,(H,10,11)/t4-,5-/m1/s1

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Potential Energy
Epot(MMFF94)=48.2589 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 169.14 g/mol  logS: -0.24477  SlogP: -0.933216  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0840343  Sterimol/B1: 2.91081  Sterimol/B2: 2.99164  Sterimol/B3: 3.29896
  Sterimol/B4: 4.14148  Sterimol/L: 11.7687 
 
 Surface and Volume Properties
  Accessible surface: 337.913  Positive charged surface: 186.745  Negative charged surface: 151.168  Volume: 143
  Hydrophobic surface: 64.3524  Hydrophilic surface: 273.5606
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs02470388
NCID-ZINC05520763