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PUBCHEM-ZINC06417874

 MMsINC code: MMs03719019
Type: Neutral
Formula: C16H13N3O2
SMILES:   OC(=O)c1cc(N=Nc2c3c([nH]c2C)cccc3)ccc1
InChI:   InChI=1/C16H13N3O2/c1-10-15(13-7-2-3-8-14(13)17-10)19-18-12-6-4-5-11(9-12)16(20)21/h2-9,17H,1H3,(H,20,21)/b19-18+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.4858 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 279.299 g/mol  logS: -3.85037  SlogP: 4.58992  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00294412  Sterimol/B1: 2.10007  Sterimol/B2: 2.3684  Sterimol/B3: 2.51214
  Sterimol/B4: 7.49548  Sterimol/L: 17.0037 
 
 Surface and Volume Properties
  Accessible surface: 518.78  Positive charged surface: 282.031  Negative charged surface: 230.935  Volume: 265.375
  Hydrophobic surface: 392.094  Hydrophilic surface: 126.686
 
 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


MMs03719020
PUBCHEM-ZINC06417874