MMsINC Database Search


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MMsINC code: MMs00096361

Type: Neutral
Formula: C₁₈H₁₅N₃O₃

SMILES:

o1cccc1C(=O)Nc1ccc(NC(=O)c2cccnc2)cc1C

InChI:

InChI=1/C18H15N3O3/c1-12-10-14(20-17(22)13-4-2-8-19-11-13)6-7-15(12)21-18(23)16-5-3-9-24-16/h2-11H,1H3,(H,20,22)(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.1652 kcal/mol

Physical Properties
Molecular Weight: 321.336 g/mol	logS: -3.97876	SlogP: 3.48762	Reactive groups: 0

Topological Properties
Globularity: 0.0115974	Sterimol/B1: 2.09074	Sterimol/B2: 2.20915	Sterimol/B3: 3.22338
Sterimol/B4: 7.20398	Sterimol/L: 19.5628

Surface and Volume Properties
Accessible surface: 577.221	Positive charged surface: 339.186	Negative charged surface: 238.035	Volume: 301.75
Hydrophobic surface: 477.67	Hydrophilic surface: 99.551

Pharmacophoric Properties
Hydrogen bond donors: 2	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.