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PUBCHEM-ZINC05728171

 MMsINC code: MMs03361214
Type: Neutral
Formula: C17H16N4O2
SMILES:   OC(=O)c1cc(N\N=C\c2nc3c(n2CC)cccc3)ccc1
InChI:   InChI=1/C17H16N4O2/c1-2-21-15-9-4-3-8-14(15)19-16(21)11-18-20-13-7-5-6-12(10-13)17(22)23/h3-11,20H,2H2,1H3,(H,22,23)/b18-11+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.8085 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.341 g/mol  logS: -3.44905  SlogP: 3.4668  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0115286  Sterimol/B1: 2.04635  Sterimol/B2: 2.55237  Sterimol/B3: 3.41584
  Sterimol/B4: 7.92099  Sterimol/L: 18.6347 
 
 Surface and Volume Properties
  Accessible surface: 578.516  Positive charged surface: 347.929  Negative charged surface: 230.587  Volume: 296.125
  Hydrophobic surface: 396.097  Hydrophilic surface: 182.419
 
 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


MMs03361215
PUBCHEM-ZINC05728171