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PUBCHEM-ZINC05117642

 MMsINC code: MMs03205208
Type: Neutral
Formula: C10H16N2O2
SMILES:   OC(=O)CCCCCCn1ccnc1
InChI:   InChI=1/C10H16N2O2/c13-10(14)5-3-1-2-4-7-12-8-6-11-9-12/h6,8-9H,1-5,7H2,(H,13,14)

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Potential Energy
Epot(MMFF94)=2.24452 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 196.25 g/mol  logS: -0.8814  SlogP: 2.1846  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0528089  Sterimol/B1: 2.20911  Sterimol/B2: 2.84458  Sterimol/B3: 3.36207
  Sterimol/B4: 4.14191  Sterimol/L: 16.1081 
 
 Surface and Volume Properties
  Accessible surface: 442.277  Positive charged surface: 338.196  Negative charged surface: 104.081  Volume: 201.875
  Hydrophobic surface: 305.508  Hydrophilic surface: 136.769
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs03205209
PUBCHEM-ZINC05117642