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NCID-ZINC04945811

 MMsINC code: MMs02417542
Type: Neutral
Formula: C8H14N2O
SMILES:   O=C(NC1C2CC(C1)CC2)N
InChI:   InChI=1/C8H14N2O/c9-8(11)10-7-4-5-1-2-6(7)3-5/h5-7H,1-4H2,(H3,9,10,11)/t5-,6+,7-/m0/s1

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Potential Energy
Epot(MMFF94)=4.33501 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 154.213 g/mol  logS: -1.28119  SlogP: 0.8433  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.258788  Sterimol/B1: 2.07775  Sterimol/B2: 3.22807  Sterimol/B3: 3.90481
  Sterimol/B4: 4.75524  Sterimol/L: 10.3476 
 
 Surface and Volume Properties
  Accessible surface: 341.379  Positive charged surface: 253.902  Negative charged surface: 87.4763  Volume: 157.125
  Hydrophobic surface: 224.6  Hydrophilic surface: 116.779
 
 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.