MMsINC Database Search


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MMsINC code: MMs00840885

Type: Neutral
Formula: C₁₅H₁₂N₂O₂

SMILES:

O=C1N(c2ccccc2CC)C(=O)c2ncccc12

InChI:

InChI=1/C15H12N2O2/c1-2-10-6-3-4-8-12(10)17-14(18)11-7-5-9-16-13(11)15(17)19/h3-9H,2H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.96 kcal/mol

Physical Properties
Molecular Weight: 252.273 g/mol	logS: -3.32906	SlogP: 2.44457	Reactive groups: 0

Topological Properties
Globularity: 0.12155	Sterimol/B1: 2.41077	Sterimol/B2: 3.45258	Sterimol/B3: 4.26983
Sterimol/B4: 6.90395	Sterimol/L: 13.711

Surface and Volume Properties
Accessible surface: 454.065	Positive charged surface: 255.793	Negative charged surface: 198.272	Volume: 239.5
Hydrophobic surface: 346.191	Hydrophilic surface: 107.874

Pharmacophoric Properties
Hydrogen bond donors: 0	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.