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NCID-ZINC01697202

 MMsINC code: MMs02327819
Type: Neutral
Formula: C12H21N3O2
SMILES:   O=C1N(C)C(=O)N(C=C1NCCCC)CCC
InChI:   InChI=1/C12H21N3O2/c1-4-6-7-13-10-9-15(8-5-2)12(17)14(3)11(10)16/h9,13H,4-8H2,1-3H3

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Potential Energy
Epot(MMFF94)=21.4165 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 239.319 g/mol  logS: -1.60674  SlogP: 1.5215  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0333952  Sterimol/B1: 2.69598  Sterimol/B2: 2.96815  Sterimol/B3: 3.21105
  Sterimol/B4: 6.54159  Sterimol/L: 16.2272 
 
 Surface and Volume Properties
  Accessible surface: 503.9  Positive charged surface: 395.406  Negative charged surface: 108.493  Volume: 246.5
  Hydrophobic surface: 384.333  Hydrophilic surface: 119.567
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: no related molecules available.