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PUBCHEM-ZINC06119017

 MMsINC code: MMs03548000
Type: Neutral
Formula: C8H11N3O4
SMILES:   O=C1NC(=O)N(C=C1)CCC(N)C(O)=O
InChI:   InChI=1/C8H11N3O4/c9-5(7(13)14)1-3-11-4-2-6(12)10-8(11)15/h2,4-5H,1,3,9H2,(H,13,14)(H,10,12,15)/t5-/m0/s1

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Potential Energy
Epot(MMFF94)=-0.725558 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 213.193 g/mol  logS: -0.19603  SlogP: -1.1461  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0982302  Sterimol/B1: 2.418  Sterimol/B2: 3.14286  Sterimol/B3: 3.29452
  Sterimol/B4: 5.14678  Sterimol/L: 12.5052 
 
 Surface and Volume Properties
  Accessible surface: 395.435  Positive charged surface: 241.445  Negative charged surface: 153.99  Volume: 180.25
  Hydrophobic surface: 136.841  Hydrophilic surface: 258.594
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.