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PUBCHEM-ZINC00190277

 MMsINC code: MMs02637893
Type: Neutral
Formula: C18H16N6O2
SMILES:   Oc1ccc(cc1)C1n2ncnc2NC(C)=C1C(=O)Nc1ncccc1
InChI:   InChI=1/C18H16N6O2/c1-11-15(17(26)23-14-4-2-3-9-19-14)16(12-5-7-13(25)8-6-12)24-18(22-11)20-10-21-24/h2-10,16,25H,1H3,(H,19,23,26)(H,20,21,22)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.2993 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.366 g/mol  logS: -3.46825  SlogP: 2.4018  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.170412  Sterimol/B1: 2.42277  Sterimol/B2: 2.71761  Sterimol/B3: 5.0334
  Sterimol/B4: 9.77078  Sterimol/L: 15.678 
 
 Surface and Volume Properties
  Accessible surface: 576.911  Positive charged surface: 368.723  Negative charged surface: 208.188  Volume: 318.25
  Hydrophobic surface: 385.782  Hydrophilic surface: 191.129
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.