MMsINC Database Search


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MMsINC code: MMs02099175

Type: Neutral
Formula: C₁₇H₁₂N₂O₂

SMILES:

O1c2cc(ccc2OC1)-c1nc(ncc1)-c1ccccc1

InChI:

InChI=1/C17H12N2O2/c1-2-4-12(5-3-1)17-18-9-8-14(19-17)13-6-7-15-16(10-13)21-11-20-15/h1-10H,11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.0355 kcal/mol

Physical Properties
Molecular Weight: 276.295 g/mol	logS: -5.32368	SlogP: 3.5393	Reactive groups: 0

Topological Properties
Globularity: 0.00423662	Sterimol/B1: 2.32809	Sterimol/B2: 2.65697	Sterimol/B3: 3.01459
Sterimol/B4: 7.4875	Sterimol/L: 15.1965

Surface and Volume Properties
Accessible surface: 498.598	Positive charged surface: 291.582	Negative charged surface: 196.188	Volume: 261.75
Hydrophobic surface: 417.161	Hydrophilic surface: 81.437

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.