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NCID-ZINC04991661

 MMsINC code: MMs02425369
Type: Neutral
Formula: C9H16N2
SMILES:   N(/N(C)C)=C/C1CCC=CC1
InChI:   InChI=1/C9H16N2/c1-11(2)10-8-9-6-4-3-5-7-9/h3-4,8-9H,5-7H2,1-2H3/b10-8-/t9-/m1/s1

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Potential Energy
Epot(MMFF94)=46.1783 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 152.241 g/mol  logS: -0.18093  SlogP: 1.8901  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.24466  Sterimol/B1: 2.3604  Sterimol/B2: 2.41186  Sterimol/B3: 4.89841
  Sterimol/B4: 4.90062  Sterimol/L: 10.438 
 
 Surface and Volume Properties
  Accessible surface: 369.409  Positive charged surface: 299.835  Negative charged surface: 69.5741  Volume: 175.125
  Hydrophobic surface: 308.814  Hydrophilic surface: 60.595
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.