MMsINC Database Search


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MMsINC code: MMs01507655

Type: Neutral
Formula: C₂₀H₁₅N₃O₄

SMILES:

O1c2c(ccc(NC(=O)C3=NN(C)C(=O)c4c3cccc4)c2)C(=CC1=O)C

InChI:

InChI=1/C20H15N3O4/c1-11-9-17(24)27-16-10-12(7-8-13(11)16)21-19(25)18-14-5-3-4-6-15(14)20(26)23(2)22-18/h3-10H,1-2H3,(H,21,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.861 kcal/mol

Physical Properties
Molecular Weight: 361.357 g/mol	logS: -5.79841	SlogP: 2.4373	Reactive groups: 0

Topological Properties
Globularity: 0.0220328	Sterimol/B1: 2.53825	Sterimol/B2: 3.87635	Sterimol/B3: 4.41567
Sterimol/B4: 6.41955	Sterimol/L: 17.1955

Surface and Volume Properties
Accessible surface: 595.034	Positive charged surface: 352.695	Negative charged surface: 242.339	Volume: 324.875
Hydrophobic surface: 442.948	Hydrophilic surface: 152.086

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.