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PUBCHEM-ZINC06185903

 MMsINC code: MMs03586987
Type: Neutral
Formula: C14H20N4O3
SMILES:   O=C1N2C(CCC2)C(=O)N2C1C(NC(=O)NCC=C)CC2
InChI:   InChI=1/C14H20N4O3/c1-2-6-15-14(21)16-9-5-8-18-11(9)13(20)17-7-3-4-10(17)12(18)19/h2,9-11H,1,3-8H2,(H2,15,16,21)/t9-,10-,11+/m1/s1

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Potential Energy
Epot(MMFF94)=80.3215 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.339 g/mol  logS: -1.28555  SlogP: -0.5543  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0863622  Sterimol/B1: 2.78387  Sterimol/B2: 3.29452  Sterimol/B3: 3.87579
  Sterimol/B4: 7.36021  Sterimol/L: 14.4752 
 
 Surface and Volume Properties
  Accessible surface: 535.153  Positive charged surface: 382.093  Negative charged surface: 153.06  Volume: 275.875
  Hydrophobic surface: 357.42  Hydrophilic surface: 177.733
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.