MMsINC Database Search


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MMsINC code: MMs00103494

Type: Neutral
Formula: C₁₅H₁₂N₂O₂

SMILES:

o1c2c(cccc2)c(C)c1C(=O)Nc1ccncc1

InChI:

InChI=1/C15H12N2O2/c1-10-12-4-2-3-5-13(12)19-14(10)15(18)17-11-6-8-16-9-7-11/h2-9H,1H3,(H,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.4871 kcal/mol

Physical Properties
Molecular Weight: 252.273 g/mol	logS: -3.85545	SlogP: 3.38852	Reactive groups: 0

Topological Properties
Globularity: 0.0189789	Sterimol/B1: 2.03982	Sterimol/B2: 2.55375	Sterimol/B3: 3.15519
Sterimol/B4: 6.98228	Sterimol/L: 15.3276

Surface and Volume Properties
Accessible surface: 475.263	Positive charged surface: 306.463	Negative charged surface: 163.132	Volume: 239.75
Hydrophobic surface: 414.996	Hydrophilic surface: 60.267

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.