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NCID-ZINC01648513

 MMsINC code: MMs02288655
Type: Neutral
Formula: C10H14N2O
SMILES:   O=C(CCN(C)C)c1cccnc1
InChI:   InChI=1/C10H14N2O/c1-12(2)7-5-10(13)9-4-3-6-11-8-9/h3-4,6,8H,5,7H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.5273 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 178.235 g/mol  logS: -0.21146  SlogP: 1.216  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0394622  Sterimol/B1: 2.28107  Sterimol/B2: 3.09707  Sterimol/B3: 3.555
  Sterimol/B4: 4.01472  Sterimol/L: 13.5262 
 
 Surface and Volume Properties
  Accessible surface: 402.493  Positive charged surface: 323.284  Negative charged surface: 79.2092  Volume: 186.375
  Hydrophobic surface: 351.24  Hydrophilic surface: 51.253
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs02288656
NCID-ZINC01648513