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PUBCHEM-ZINC05497684

 MMsINC code: MMs03287054
Type: Neutral
Formula: C8H13N3O3
SMILES:   O=C1NC(=CC(N1)NCCC(O)=O)C
InChI:   InChI=1/C8H13N3O3/c1-5-4-6(11-8(14)10-5)9-3-2-7(12)13/h4,6,9H,2-3H2,1H3,(H,12,13)(H2,10,11,14)/t6-/m1/s1

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Potential Energy
Epot(MMFF94)=-44.3704 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 199.21 g/mol  logS: 0.14267  SlogP: -0.4066  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0549082  Sterimol/B1: 2.30578  Sterimol/B2: 2.86226  Sterimol/B3: 3.1758
  Sterimol/B4: 6.21762  Sterimol/L: 13.9559 
 
 Surface and Volume Properties
  Accessible surface: 408.841  Positive charged surface: 267.589  Negative charged surface: 141.252  Volume: 182.25
  Hydrophobic surface: 184.486  Hydrophilic surface: 224.355
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 4  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


MMs03287055
PUBCHEM-ZINC05497684