MMsINC Database Search


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MMsINC code: MMs00134914

Type: Neutral
Formula: C₁₉H₁₄N₂O₂

SMILES:

o1c(ccc1C(=O)c1ccccc1)-c1nc2c(n1C)cccc2

InChI:

InChI=1/C19H14N2O2/c1-21-15-10-6-5-9-14(15)20-19(21)17-12-11-16(23-17)18(22)13-7-3-2-4-8-13/h2-12H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.797 kcal/mol

Physical Properties
Molecular Weight: 302.333 g/mol	logS: -6.17743	SlogP: 4.4235	Reactive groups: 0

Topological Properties
Globularity: 0.0104648	Sterimol/B1: 2.56861	Sterimol/B2: 3.1553	Sterimol/B3: 3.46812
Sterimol/B4: 6.98244	Sterimol/L: 16.6213

Surface and Volume Properties
Accessible surface: 528.367	Positive charged surface: 292.028	Negative charged surface: 236.339	Volume: 291.375
Hydrophobic surface: 470.576	Hydrophilic surface: 57.791

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.