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IBS-ZINC05026699

 MMsINC code: MMs01914923
Type: Neutral
Formula: C13H19N3O4
SMILES:   O=C\1N(CC=C)C(=O)NC(=O)/C/1=C(\NCCCO)/CC
InChI:   InChI=1/C13H19N3O4/c1-3-7-16-12(19)10(11(18)15-13(16)20)9(4-2)14-6-5-8-17/h3,14,17H,1,4-8H2,2H3,(H,15,18,20)/b10-9-

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Potential Energy
Epot(MMFF94)=7.06417 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 281.312 g/mol  logS: -1.47429  SlogP: -0.1131  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0671675  Sterimol/B1: 2.30159  Sterimol/B2: 2.43322  Sterimol/B3: 3.87766
  Sterimol/B4: 8.15334  Sterimol/L: 14.0381 
 
 Surface and Volume Properties
  Accessible surface: 518.463  Positive charged surface: 354.569  Negative charged surface: 163.894  Volume: 264.25
  Hydrophobic surface: 267.521  Hydrophilic surface: 250.942
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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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Ions/Tautomers related molecules


MMs01914924
IBS-ZINC05026699