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PUBCHEM-ZINC02389593

 MMsINC code: MMs02886924
Type: Neutral
Formula: C10H14N2O
SMILES:   O=C(CCCNC)c1cccnc1
InChI:   InChI=1/C10H14N2O/c1-11-6-3-5-10(13)9-4-2-7-12-8-9/h2,4,7-8,11H,3,5-6H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.7142 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 178.235 g/mol  logS: -0.28228  SlogP: 1.2639  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0202222  Sterimol/B1: 2.40204  Sterimol/B2: 2.43741  Sterimol/B3: 3.24391
  Sterimol/B4: 4.02026  Sterimol/L: 14.8034 
 
 Surface and Volume Properties
  Accessible surface: 412.394  Positive charged surface: 326.836  Negative charged surface: 85.5575  Volume: 189
  Hydrophobic surface: 338.743  Hydrophilic surface: 73.651
 
 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


MMs02886925
PUBCHEM-ZINC02389593