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CHEMBLOCK-ZINC02833418

 MMsINC code: MMs00533764
Type: Neutral
Formula: C12H21N3O2
SMILES:   O=C1NC(=O)NC(N(CCCC)CCCC)=C1
InChI:   InChI=1/C12H21N3O2/c1-3-5-7-15(8-6-4-2)10-9-11(16)14-12(17)13-10/h9H,3-8H2,1-2H3,(H2,13,14,16,17)

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Potential Energy
Epot(MMFF94)=-22.9054 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 239.319 g/mol  logS: -2.7541  SlogP: 1.5694  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0983219  Sterimol/B1: 2.17369  Sterimol/B2: 2.45654  Sterimol/B3: 3.56513
  Sterimol/B4: 8.40676  Sterimol/L: 13.5277 
 
 Surface and Volume Properties
  Accessible surface: 491.382  Positive charged surface: 338.547  Negative charged surface: 152.835  Volume: 245.875
  Hydrophobic surface: 287.583  Hydrophilic surface: 203.799
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.