MMsINC Database Search


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MMsINC code: MMs02346929

Type: Neutral
Formula: C₁₄H₁₁NO₂

SMILES:

O=C(c1ccc(cc1)C(=O)C)c1cccnc1

InChI:

InChI=1/C14H11NO2/c1-10(16)11-4-6-12(7-5-11)14(17)13-3-2-8-15-9-13/h2-9H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.8078 kcal/mol

Physical Properties
Molecular Weight: 225.247 g/mol	logS: -2.51182	SlogP: 2.5152	Reactive groups: 0

Topological Properties
Globularity: 0.025795	Sterimol/B1: 2.51987	Sterimol/B2: 2.86685	Sterimol/B3: 3.67919
Sterimol/B4: 4.6451	Sterimol/L: 14.6528

Surface and Volume Properties
Accessible surface: 438.141	Positive charged surface: 259.446	Negative charged surface: 178.696	Volume: 217.875
Hydrophobic surface: 343.318	Hydrophilic surface: 94.823

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.