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PUBCHEM-ZINC05117638

 MMsINC code: MMs03205203
Type: Neutral
Formula: C9H12N2O3
SMILES:   OC(=O)CCCCC(=O)n1ccnc1
InChI:   InChI=1/C9H12N2O3/c12-8(11-6-5-10-7-11)3-1-2-4-9(13)14/h5-7H,1-4H2,(H,13,14)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=16.5953 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 196.206 g/mol  logS: -0.43364  SlogP: 1.1683  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.020359  Sterimol/B1: 2.37519  Sterimol/B2: 2.37533  Sterimol/B3: 3.37885
  Sterimol/B4: 3.73598  Sterimol/L: 15.4272 
 
 Surface and Volume Properties
  Accessible surface: 408.362  Positive charged surface: 282.598  Negative charged surface: 125.764  Volume: 183
  Hydrophobic surface: 234.108  Hydrophilic surface: 174.254
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs03205204
PUBCHEM-ZINC05117638