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NCID-ZINC01721250

 MMsINC code: MMs02346094
Type: Neutral
Formula: C8H11N3O3
SMILES:   O=C1N(CCC(O)=O)C(=NC(=C1)C)N
InChI:   InChI=1/C8H11N3O3/c1-5-4-6(12)11(8(9)10-5)3-2-7(13)14/h4H,2-3H2,1H3,(H2,9,10)(H,13,14)

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Potential Energy
Epot(MMFF94)=-22.8809 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 197.194 g/mol  logS: -0.69174  SlogP: -0.4782  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0680801  Sterimol/B1: 2.56492  Sterimol/B2: 3.34295  Sterimol/B3: 4.09801
  Sterimol/B4: 4.35721  Sterimol/L: 13.0181 
 
 Surface and Volume Properties
  Accessible surface: 389.916  Positive charged surface: 246.88  Negative charged surface: 143.036  Volume: 174.875
  Hydrophobic surface: 182.383  Hydrophilic surface: 207.533
 
 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


MMs02346095
NCID-ZINC01721250