MMsINC Database Search


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MMsINC code: MMs00114483

Type: Neutral
Formula: C₁₇H₁₄N₂O₂

SMILES:

o1nc(-c2ccccc2)c(C(=O)Nc2ccccc2)c1C

InChI:

InChI=1/C17H14N2O2/c1-12-15(17(20)18-14-10-6-3-7-11-14)16(19-21-12)13-8-4-2-5-9-13/h2-11H,1H3,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.0027 kcal/mol

Physical Properties
Molecular Weight: 278.311 g/mol	logS: -4.70979	SlogP: 3.90232	Reactive groups: 0

Topological Properties
Globularity: 0.0794797	Sterimol/B1: 2.45603	Sterimol/B2: 3.07182	Sterimol/B3: 3.68325
Sterimol/B4: 9.33057	Sterimol/L: 14.0331

Surface and Volume Properties
Accessible surface: 515.425	Positive charged surface: 254.765	Negative charged surface: 260.66	Volume: 269.75
Hydrophobic surface: 452.988	Hydrophilic surface: 62.437

Pharmacophoric Properties
Hydrogen bond donors: 1	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.