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PUBCHEM-ZINC05976011

 MMsINC code: MMs03471484
Type: Neutral
Formula: C18H16N6O2
SMILES:   Oc1cc(ccc1)C1n2ncnc2NC(=C)C1C(=O)Nc1ncccc1
InChI:   InChI=1/C18H16N6O2/c1-11-15(17(26)23-14-7-2-3-8-19-14)16(12-5-4-6-13(25)9-12)24-18(22-11)20-10-21-24/h2-10,15-16,25H,1H2,(H,19,23,26)(H,20,21,22)/t15-,16+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.6326 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.366 g/mol  logS: -3.19819  SlogP: 2.2577  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.172528  Sterimol/B1: 2.48409  Sterimol/B2: 2.54346  Sterimol/B3: 6.77502
  Sterimol/B4: 7.7085  Sterimol/L: 16.254 
 
 Surface and Volume Properties
  Accessible surface: 581.952  Positive charged surface: 376.672  Negative charged surface: 205.28  Volume: 318
  Hydrophobic surface: 363.201  Hydrophilic surface: 218.751
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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: no related molecules available.