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IBS-ZINC04812991

 MMsINC code: MMs01896684
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)=26.6199 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: 0.0236976  Sterimol/B1: 2.67992  Sterimol/B2: 2.82334  Sterimol/B3: 3.33703
  Sterimol/B4: 5.28685  Sterimol/L: 16.619 
 
 Surface and Volume Properties
  Accessible surface: 520.617  Positive charged surface: 407.417  Negative charged surface: 113.2  Volume: 262.125
  Hydrophobic surface: 319.388  Hydrophilic surface: 201.229
 
 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