MMsINC Database Search


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MMsINC code: MMs00974310

Type: Neutral
Formula: C₁₆H₁₄N₂O₂

SMILES:

Oc1ccc(Nc2nc3c(ccc(O)c3)c(c2)C)cc1

InChI:

InChI=1/C16H14N2O2/c1-10-8-16(17-11-2-4-12(19)5-3-11)18-15-9-13(20)6-7-14(10)15/h2-9,19-20H,1H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.594 kcal/mol

Physical Properties
Molecular Weight: 266.3 g/mol	logS: -3.65502	SlogP: 3.69802	Reactive groups: 0

Topological Properties
Globularity: 0.0300564	Sterimol/B1: 2.3777	Sterimol/B2: 2.60048	Sterimol/B3: 2.97908
Sterimol/B4: 8.18991	Sterimol/L: 13.9744

Surface and Volume Properties
Accessible surface: 493.345	Positive charged surface: 294.286	Negative charged surface: 194.044	Volume: 253.125
Hydrophobic surface: 354.833	Hydrophilic surface: 138.512

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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.