MMsINC Database Search


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MMsINC code: MMs02677316

Type: Neutral
Formula: C₁₆H₁₄N₂O₂

SMILES:

O(C)c1cc2c(ncnc2-c2ccccc2)cc1OC

InChI:

InChI=1/C16H14N2O2/c1-19-14-8-12-13(9-15(14)20-2)17-10-18-16(12)11-6-4-3-5-7-11/h3-10H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.0779 kcal/mol

Physical Properties
Molecular Weight: 266.3 g/mol	logS: -4.63036	SlogP: 3.314	Reactive groups: 0

Topological Properties
Globularity: 0.041673	Sterimol/B1: 2.50638	Sterimol/B2: 2.55078	Sterimol/B3: 3.25162
Sterimol/B4: 9.30245	Sterimol/L: 14.5519

Surface and Volume Properties
Accessible surface: 485.647	Positive charged surface: 343.685	Negative charged surface: 134.265	Volume: 258
Hydrophobic surface: 400.477	Hydrophilic surface: 85.17

Pharmacophoric Properties
Hydrogen bond donors: 0	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.