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PUBCHEM-ZINC05161306

 MMsINC code: MMs03216752
Type: Neutral
Formula: C10H13N3O2
SMILES:   OC(=O)C\N=C(/Nc1ccccc1C)\N
InChI:   InChI=1/C10H13N3O2/c1-7-4-2-3-5-8(7)13-10(11)12-6-9(14)15/h2-5H,6H2,1H3,(H,14,15)(H3,11,12,13)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.3982 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 207.233 g/mol  logS: -1.78526  SlogP: 0.80622  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0412035  Sterimol/B1: 2.80798  Sterimol/B2: 2.87464  Sterimol/B3: 3.1986
  Sterimol/B4: 6.32818  Sterimol/L: 12.6317 
 
 Surface and Volume Properties
  Accessible surface: 418.767  Positive charged surface: 268.284  Negative charged surface: 150.483  Volume: 197.875
  Hydrophobic surface: 249.487  Hydrophilic surface: 169.28
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 3  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


MMs03216753
PUBCHEM-ZINC05161306