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PUBCHEM-ZINC03164681

 MMsINC code: MMs03004002
Type: Neutral
Formula: C10H14N2O
SMILES:   O=C(NC(CC)C)c1cccnc1
InChI:   InChI=1/C10H14N2O/c1-3-8(2)12-10(13)9-5-4-6-11-7-9/h4-8H,3H2,1-2H3,(H,12,13)/t8-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.0314 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 178.235 g/mol  logS: -1.12906  SlogP: 1.6099  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101315  Sterimol/B1: 2.28109  Sterimol/B2: 2.5105  Sterimol/B3: 4.10382
  Sterimol/B4: 5.76745  Sterimol/L: 12.23 
 
 Surface and Volume Properties
  Accessible surface: 399.984  Positive charged surface: 277.363  Negative charged surface: 122.621  Volume: 188.5
  Hydrophobic surface: 308.825  Hydrophilic surface: 91.159
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.