MMsINC Database Search


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MMsINC code: MMs00805196

Type: Neutral
Formula: C₂₁H₁₅N₃O₃

SMILES:

O=C1N(Cc2cccnc2)C(=O)c2c1cc(cc2)C(=O)Nc1ccccc1

InChI:

InChI=1/C21H15N3O3/c25-19(23-16-6-2-1-3-7-16)15-8-9-17-18(11-15)21(27)24(20(17)26)13-14-5-4-10-22-12-14/h1-12H,13H2,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.2076 kcal/mol

Physical Properties
Molecular Weight: 357.369 g/mol	logS: -4.41448	SlogP: 3.3965	Reactive groups: 0

Topological Properties
Globularity: 0.0428457	Sterimol/B1: 3.43733	Sterimol/B2: 3.73494	Sterimol/B3: 4.09382
Sterimol/B4: 5.431	Sterimol/L: 18.9545

Surface and Volume Properties
Accessible surface: 606.97	Positive charged surface: 354.386	Negative charged surface: 252.584	Volume: 331.625
Hydrophobic surface: 471.546	Hydrophilic surface: 135.424

Pharmacophoric Properties
Hydrogen bond donors: 1	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.