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IBS-ZINC00492840

MMsINC code: MMs01738767

Type: Neutral
Formula: C18H15N3O
SMILES:   Oc1c(cccc1\C=N\c1cc2nccnc2cc1)CC=C
InChI:   InChI=1/C18H15N3O/c1-2-4-13-5-3-6-14(18(13)22)12-21-15-7-8-16-17(11-15)20-10-9-19-16/h2-3,5-12,22H,1,4H2/b21-12+

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=95.6676 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 289.338 g/mol  logS: -3.40503  SlogP: 3.81447  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0303184  Sterimol/B1: 2.2492  Sterimol/B2: 2.37555  Sterimol/B3: 3.69373
  Sterimol/B4: 7.16054  Sterimol/L: 17.3896 
 
 Surface and Volume Properties
  Accessible surface: 551.802  Positive charged surface: 367.311  Negative charged surface: 184.491  Volume: 287.375
  Hydrophobic surface: 417.464  Hydrophilic surface: 134.338
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.