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PUBCHEM-ZINC00337829

 MMsINC code: MMs02658333
Type: Neutral
Formula: C7H9N3O2
SMILES:   O(C(=O)c1nccnc1NC)C
InChI:   InChI=1/C7H9N3O2/c1-8-6-5(7(11)12-2)9-3-4-10-6/h3-4H,1-2H3,(H,8,10)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.769 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 167.168 g/mol  logS: 0.48903  SlogP: 0.3049  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0254815  Sterimol/B1: 2.43088  Sterimol/B2: 2.43939  Sterimol/B3: 2.55774
  Sterimol/B4: 7.35626  Sterimol/L: 10.7734 
 
 Surface and Volume Properties
  Accessible surface: 362.996  Positive charged surface: 318.222  Negative charged surface: 44.7741  Volume: 154.75
  Hydrophobic surface: 276.25  Hydrophilic surface: 86.746
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: no related molecules available.