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PUBCHEM-ZINC06494985

 MMsINC code: MMs03767629
Type: Neutral
Formula: C8H11N3O4
SMILES:   O=C1NC(=O)NC=C1CCC(N)C(O)=O
InChI:   InChI=1/C8H11N3O4/c9-5(7(13)14)2-1-4-3-10-8(15)11-6(4)12/h3,5H,1-2,9H2,(H,13,14)(H2,10,11,12,15)/t5-/m0/s1

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Potential Energy
Epot(MMFF94)=-0.292067 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 213.193 g/mol  logS: -0.19353  SlogP: -1.0982  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.111312  Sterimol/B1: 2.50663  Sterimol/B2: 2.6381  Sterimol/B3: 3.78292
  Sterimol/B4: 4.96238  Sterimol/L: 12.5438 
 
 Surface and Volume Properties
  Accessible surface: 388.917  Positive charged surface: 231.502  Negative charged surface: 157.415  Volume: 180
  Hydrophobic surface: 99.5607  Hydrophilic surface: 289.3563
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.