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NCID-ZINC01617938

 MMsINC code: MMs02266907
Type: Ionized
Formula: C12H19N4O6+
SMILES:   O=C1NC(=O)N(C=C1C(=O)NC(OCC)=O)CC[NH2+]CCO
InChI:   InChI=1/C12H18N4O6/c1-2-22-12(21)15-10(19)8-7-16(5-3-13-4-6-17)11(20)14-9(8)18/h7,13,17H,2-6H2,1H3,(H,14,18,20)(H,15,19,21)/p+1

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Potential Energy
Epot(MMFF94)=-30.569 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.306 g/mol  logS: -0.82057  SlogP: -2.7495  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0295874  Sterimol/B1: 2.66139  Sterimol/B2: 3.8169  Sterimol/B3: 3.83063
  Sterimol/B4: 5.295  Sterimol/L: 19.2604 
 
 Surface and Volume Properties
  Accessible surface: 576.993  Positive charged surface: 419.917  Negative charged surface: 157.076  Volume: 279.875
  Hydrophobic surface: 276.05  Hydrophilic surface: 300.943
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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:


MMs02266906
NCID-ZINC01617938