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PUBCHEM-ZINC04235046

 MMsINC code: MMs03105411
Type: Tautomer
Formula: C10H11N3O2
SMILES:   O1NC(=C(CCN)C1=O)c1cccnc1
InChI:   InChI=1/C10H11N3O2/c11-4-3-8-9(13-15-10(8)14)7-2-1-5-12-6-7/h1-2,5-6,13H,3-4,11H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.3395 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 205.217 g/mol  logS: -0.50884  SlogP: 0.2029  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.159471  Sterimol/B1: 2.48233  Sterimol/B2: 3.04265  Sterimol/B3: 4.06908
  Sterimol/B4: 6.25229  Sterimol/L: 10.7078 
 
 Surface and Volume Properties
  Accessible surface: 396.202  Positive charged surface: 274.17  Negative charged surface: 122.032  Volume: 189
  Hydrophobic surface: 230.107  Hydrophilic surface: 166.095
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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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Parent related molecule:


MMs03105410
PUBCHEM-ZINC04235046