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NCID-ZINC01621594

 MMsINC code: MMs02269468
Type: Neutral
Formula: C8H14N2O
SMILES:   O=C(NC)N1C2C1CCCC2
InChI:   InChI=1/C8H14N2O/c1-9-8(11)10-6-4-2-3-5-7(6)10/h6-7H,2-5H2,1H3,(H,9,11)/t6-,7+,10?

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Potential Energy
Epot(MMFF94)=28.0232 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 154.213 g/mol  logS: -0.6031  SlogP: 0.9526  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.174886  Sterimol/B1: 2.62479  Sterimol/B2: 3.71311  Sterimol/B3: 3.73318
  Sterimol/B4: 4.2127  Sterimol/L: 10.7492 
 
 Surface and Volume Properties
  Accessible surface: 361.005  Positive charged surface: 285.828  Negative charged surface: 75.1764  Volume: 161.125
  Hydrophobic surface: 307.371  Hydrophilic surface: 53.634
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.