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IBS-ZINC04812991

 MMsINC code: MMs01896683
Type: Ionized
Formula: C12H19N4O4+
SMILES:   O1CC[NH+](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)/p+1/b9-8-

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Potential Energy
Epot(MMFF94)=24.2914 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 283.308 g/mol  logS: -0.63588  SlogP: -2.9168  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0583134  Sterimol/B1: 2.32652  Sterimol/B2: 3.15548  Sterimol/B3: 3.63407
  Sterimol/B4: 6.43792  Sterimol/L: 15.9928 
 
 Surface and Volume Properties
  Accessible surface: 520.501  Positive charged surface: 412.79  Negative charged surface: 107.712  Volume: 261.875
  Hydrophobic surface: 311.688  Hydrophilic surface: 208.813
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  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