MMsINC Database Search


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MMsINC code: MMs02231860

Type: Neutral
Formula: C₁₅H₁₂N₂O₃

SMILES:

O(C)c1ccc(cc1)C=1C(=O)Nc2ncccc2C=1O

InChI:

InChI=1/C15H12N2O3/c1-20-10-6-4-9(5-7-10)12-13(18)11-3-2-8-16-14(11)17-15(12)19/h2-8H,1H3,(H2,16,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.9557 kcal/mol

Physical Properties
Molecular Weight: 268.272 g/mol	logS: -2.77026	SlogP: 2.4686	Reactive groups: 0

Topological Properties
Globularity: 0.0467011	Sterimol/B1: 2.57454	Sterimol/B2: 3.13397	Sterimol/B3: 3.7622
Sterimol/B4: 5.19933	Sterimol/L: 16.2717

Surface and Volume Properties
Accessible surface: 477.44	Positive charged surface: 319.703	Negative charged surface: 157.737	Volume: 246.125
Hydrophobic surface: 345.19	Hydrophilic surface: 132.25

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.