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PUBCHEM-ZINC01591600

 MMsINC code: MMs02815635
Type: Neutral
Formula: C9H14N2O3
SMILES:   Oc1n(cnc1C(OC)=O)CCCC
InChI:   InChI=1/C9H14N2O3/c1-3-4-5-11-6-10-7(8(11)12)9(13)14-2/h6,12H,3-5H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.0992 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 198.222 g/mol  logS: -1.41127  SlogP: 1.4418  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0675993  Sterimol/B1: 2.37332  Sterimol/B2: 2.47021  Sterimol/B3: 4.27915
  Sterimol/B4: 5.07382  Sterimol/L: 14.9924 
 
 Surface and Volume Properties
  Accessible surface: 427.128  Positive charged surface: 330.519  Negative charged surface: 96.6087  Volume: 193.125
  Hydrophobic surface: 306.56  Hydrophilic surface: 120.568
 
 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.