MMsINC Database Search


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MMsINC code: MMs00783172

Type: Neutral
Formula: C₁₅H₁₄N₂O₃

SMILES:

O1c2cc(ccc2OC1)C(=O)NC(C)c1ccncc1

InChI:

InChI=1/C15H14N2O3/c1-10(11-4-6-16-7-5-11)17-15(18)12-2-3-13-14(8-12)20-9-19-13/h2-8,10H,9H2,1H3,(H,17,18)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.1926 kcal/mol

Physical Properties
Molecular Weight: 270.288 g/mol	logS: -2.32308	SlogP: 2.3968	Reactive groups: 0

Topological Properties
Globularity: 0.0542773	Sterimol/B1: 2.21261	Sterimol/B2: 2.28771	Sterimol/B3: 4.73183
Sterimol/B4: 6.30622	Sterimol/L: 16.1133

Surface and Volume Properties
Accessible surface: 499.744	Positive charged surface: 333.387	Negative charged surface: 166.357	Volume: 252.125
Hydrophobic surface: 373.273	Hydrophilic surface: 126.471

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.