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PUBCHEM-ZINC05318774

 MMsINC code: MMs03239123
Type: Neutral
Formula: C14H13N3O2
SMILES:   OC(=O)c1cc(N=Nc2ccc(NC)cc2)ccc1
InChI:   InChI=1/C14H13N3O2/c1-15-11-5-7-12(8-6-11)16-17-13-4-2-3-10(9-13)14(18)19/h2-9,15H,1H3,(H,18,19)/b17-16+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.6672 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 255.277 g/mol  logS: -3.04354  SlogP: 3.8419  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00263896  Sterimol/B1: 2.37426  Sterimol/B2: 2.37573  Sterimol/B3: 3.15646
  Sterimol/B4: 5.72352  Sterimol/L: 17.1513 
 
 Surface and Volume Properties
  Accessible surface: 512.862  Positive charged surface: 313.712  Negative charged surface: 199.15  Volume: 244.875
  Hydrophobic surface: 391.904  Hydrophilic surface: 120.958
 
 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


MMs03239124
PUBCHEM-ZINC05318774