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NCID-ZINC05839151

 MMsINC code: MMs02505222
Type: Neutral
Formula: C11H15N3O2
SMILES:   OC(=O)CN(C)c1nc2CCCCc2cn1
InChI:   InChI=1/C11H15N3O2/c1-14(7-10(15)16)11-12-6-8-4-2-3-5-9(8)13-11/h6H,2-5,7H2,1H3,(H,15,16)

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Potential Energy
Epot(MMFF94)=19.6041 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 221.26 g/mol  logS: -1.90154  SlogP: 0.87614  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0670439  Sterimol/B1: 2.02754  Sterimol/B2: 2.66502  Sterimol/B3: 3.54982
  Sterimol/B4: 6.2955  Sterimol/L: 13.1335 
 
 Surface and Volume Properties
  Accessible surface: 438.391  Positive charged surface: 352.34  Negative charged surface: 86.0505  Volume: 212.5
  Hydrophobic surface: 324.913  Hydrophilic surface: 113.478
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs02505223
NCID-ZINC05839151