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NCID-ZINC01598042

 MMsINC code: MMs02251750
Type: Neutral
Formula: C9H16N2O
SMILES:   O=C(NC1C2CC(C1)CC2)NC
InChI:   InChI=1/C9H16N2O/c1-10-9(12)11-8-5-6-2-3-7(8)4-6/h6-8H,2-5H2,1H3,(H2,10,11,12)/t6-,7+,8+/m0/s1

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Potential Energy
Epot(MMFF94)=3.05797 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 168.24 g/mol  logS: -1.1752  SlogP: 1.104  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.127913  Sterimol/B1: 3.15154  Sterimol/B2: 3.37345  Sterimol/B3: 3.60464
  Sterimol/B4: 3.70571  Sterimol/L: 12.5251 
 
 Surface and Volume Properties
  Accessible surface: 377.116  Positive charged surface: 308.459  Negative charged surface: 68.6571  Volume: 177.25
  Hydrophobic surface: 310.956  Hydrophilic surface: 66.16
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.