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PUBCHEM-ZINC03591066

 MMsINC code: MMs03018042
Type: Neutral
Formula: C15H13N3O
SMILES:   Oc1ccccc1-c1[nH]c2c(c1)cc(cc2)C(N)=N
InChI:   InChI=1/C15H13N3O/c16-15(17)9-5-6-12-10(7-9)8-13(18-12)11-3-1-2-4-14(11)19/h1-8,18-19H,(H3,16,17)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.8386 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 251.289 g/mol  logS: -4.16089  SlogP: 2.82457  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0241623  Sterimol/B1: 2.10872  Sterimol/B2: 2.41096  Sterimol/B3: 3.65597
  Sterimol/B4: 5.61307  Sterimol/L: 16.0614 
 
 Surface and Volume Properties
  Accessible surface: 475.707  Positive charged surface: 269.267  Negative charged surface: 201.265  Volume: 242.125
  Hydrophobic surface: 302.067  Hydrophilic surface: 173.64
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 2  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


MMs03018043
PUBCHEM-ZINC03591066