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IFLAB-ZINC02712777

 MMsINC code: MMs01999685
Type: Neutral
Formula: C8H11N3O4
SMILES:   O=C1NC(=O)NC(=C1)CC(=O)NCCO
InChI:   InChI=1/C8H11N3O4/c12-2-1-9-6(13)3-5-4-7(14)11-8(15)10-5/h4,12H,1-3H2,(H,9,13)(H2,10,11,14,15)

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Potential Energy
Epot(MMFF94)=-7.72409 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 213.193 g/mol  logS: -0.5638  SlogP: -1.7917  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0674193  Sterimol/B1: 2.59244  Sterimol/B2: 3.147  Sterimol/B3: 3.35042
  Sterimol/B4: 5.2441  Sterimol/L: 13.3029 
 
 Surface and Volume Properties
  Accessible surface: 411.146  Positive charged surface: 279.469  Negative charged surface: 131.677  Volume: 180.75
  Hydrophobic surface: 164.253  Hydrophilic surface: 246.893
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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: no related molecules available.