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IBS-ZINC04625163

 MMsINC code: MMs01887463
Type: Ionized
Formula: C14H21N4O4+
SMILES:   O1CC[NH+](CC1)CCN\C=C\1/C(=O)N(CC=C)C(=O)NC/1=O
InChI:   InChI=1/C14H20N4O4/c1-2-4-18-13(20)11(12(19)16-14(18)21)10-15-3-5-17-6-8-22-9-7-17/h2,10,15H,1,3-9H2,(H,16,19,21)/p+1/b11-10+

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Potential Energy
Epot(MMFF94)=26.9578 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.346 g/mol  logS: -1.13211  SlogP: -2.3606  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0331697  Sterimol/B1: 2.48356  Sterimol/B2: 2.97975  Sterimol/B3: 4.50558
  Sterimol/B4: 5.08612  Sterimol/L: 18.1894 
 
 Surface and Volume Properties
  Accessible surface: 569.207  Positive charged surface: 417.177  Negative charged surface: 152.031  Volume: 291.75
  Hydrophobic surface: 328.719  Hydrophilic surface: 240.488
 
 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:


MMs01887460
IBS-ZINC04625163