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IBS-ZINC02121475

 MMsINC code: MMs01790319
Type: Neutral
Formula: C10H14N2O
SMILES:   O=C1NC(=CC2=C1CN(CC2)C)C
InChI:   InChI=1/C10H14N2O/c1-7-5-8-3-4-12(2)6-9(8)10(13)11-7/h5H,3-4,6H2,1-2H3,(H,11,13)

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Potential Energy
Epot(MMFF94)=26.6697 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 178.235 g/mol  logS: -0.94433  SlogP: 0.6521  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0439416  Sterimol/B1: 2.56757  Sterimol/B2: 2.94058  Sterimol/B3: 3.70604
  Sterimol/B4: 4.92728  Sterimol/L: 12.0151 
 
 Surface and Volume Properties
  Accessible surface: 379.57  Positive charged surface: 284.11  Negative charged surface: 95.4602  Volume: 181.625
  Hydrophobic surface: 305.952  Hydrophilic surface: 73.618
 
 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


MMs01790320
IBS-ZINC02121475