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PUBCHEM-ZINC01591599

 MMsINC code: MMs02815634
Type: Neutral
Formula: C8H12N2O3
SMILES:   Oc1n(cnc1C(OC)=O)CCC
InChI:   InChI=1/C8H12N2O3/c1-3-4-10-5-9-6(7(10)11)8(12)13-2/h5,11H,3-4H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.0878 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 184.195 g/mol  logS: -0.89605  SlogP: 1.0517  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0510007  Sterimol/B1: 2.44676  Sterimol/B2: 3.15165  Sterimol/B3: 3.25098
  Sterimol/B4: 4.54343  Sterimol/L: 13.6486 
 
 Surface and Volume Properties
  Accessible surface: 393.888  Positive charged surface: 300.521  Negative charged surface: 93.3673  Volume: 173.875
  Hydrophobic surface: 272.398  Hydrophilic surface: 121.49
 
 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.