MMsINC Database Search


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MMsINC code: MMs03493778

Type: Neutral
Formula: C₁₇H₁₂N₂O₂

SMILES:

O(C)c1cc2c3c(ncc2)C(=N)c2c(-c3c1O)cccc2

InChI:

InChI=1/C17H12N2O2/c1-21-12-8-9-6-7-19-16-13(9)14(17(12)20)10-4-2-3-5-11(10)15(16)18/h2-8,18,20H,1H3/b18-15-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.581 kcal/mol

Physical Properties
Molecular Weight: 276.295 g/mol	logS: -4.90042	SlogP: 3.34557	Reactive groups: 0

Topological Properties
Globularity: 0.00790508	Sterimol/B1: 2.36561	Sterimol/B2: 2.38428	Sterimol/B3: 3.08316
Sterimol/B4: 7.82722	Sterimol/L: 13.403

Surface and Volume Properties
Accessible surface: 465.926	Positive charged surface: 298.779	Negative charged surface: 145.004	Volume: 256.125
Hydrophobic surface: 360.038	Hydrophilic surface: 105.888

Pharmacophoric Properties
Hydrogen bond donors: 2	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.