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IBS-ZINC04812991

 MMsINC code: MMs01896682
Type: Tautomer
Formula: C12H18N4O4
SMILES:   O1CCN(CC1)CCN\C=C/1\C(=O)N(C)C(=O)NC\1=O
InChI:   InChI=1/C12H18N4O4/c1-15-11(18)9(10(17)14-12(15)19)8-13-2-3-16-4-6-20-7-5-16/h8,13H,2-7H2,1H3,(H,14,17,19)/b9-8-

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Potential Energy
Epot(MMFF94)=31.0492 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 282.3 g/mol  logS: -0.66027  SlogP: -1.4997  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0258723  Sterimol/B1: 2.14922  Sterimol/B2: 2.97282  Sterimol/B3: 3.24768
  Sterimol/B4: 7.00156  Sterimol/L: 16.0526 
 
 Surface and Volume Properties
  Accessible surface: 511.931  Positive charged surface: 401.437  Negative charged surface: 110.494  Volume: 255.125
  Hydrophobic surface: 339.495  Hydrophilic surface: 172.436
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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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Parent related molecule:


MMs01896681
IBS-ZINC04812991