MMsINC Database Search


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MMsINC code: MMs02708204

Type: Neutral
Formula: C₁₈H₁₂N₂O₂

SMILES:

o1c2c(nc1-c1ccccc1)cc(\N=C\c1occc1)cc2

InChI:

InChI=1/C18H12N2O2/c1-2-5-13(6-3-1)18-20-16-11-14(8-9-17(16)22-18)19-12-15-7-4-10-21-15/h1-12H/b19-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.3293 kcal/mol

Physical Properties
Molecular Weight: 288.306 g/mol	logS: -6.37686	SlogP: 4.8384	Reactive groups: 0

Topological Properties
Globularity: 0.00971032	Sterimol/B1: 2.72344	Sterimol/B2: 2.83803	Sterimol/B3: 3.56079
Sterimol/B4: 5.19469	Sterimol/L: 19.4623

Surface and Volume Properties
Accessible surface: 551.178	Positive charged surface: 291.338	Negative charged surface: 259.84	Volume: 274
Hydrophobic surface: 478.348	Hydrophilic surface: 72.83

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.