MMsINC Database Search


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MMsINC code: MMs03166871

Type: Neutral
Formula: C₂₁H₁₇N₃O₃

SMILES:

o1nc(c(-c2[nH]c3c(cccc3)c2C(=O)C(=O)NC)c1C)-c1ccccc1

InChI:

InChI=1/C21H17N3O3/c1-12-16(18(24-27-12)13-8-4-3-5-9-13)19-17(20(25)21(26)22-2)14-10-6-7-11-15(14)23-19/h3-11,23H,1-2H3,(H,22,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.812 kcal/mol

Physical Properties
Molecular Weight: 359.385 g/mol	logS: -5.90236	SlogP: 3.72702	Reactive groups: 0

Topological Properties
Globularity: 0.356965	Sterimol/B1: 2.39565	Sterimol/B2: 3.16612	Sterimol/B3: 6.98512
Sterimol/B4: 9.16441	Sterimol/L: 14.1143

Surface and Volume Properties
Accessible surface: 598.896	Positive charged surface: 341.506	Negative charged surface: 255.902	Volume: 338.5
Hydrophobic surface: 491.989	Hydrophilic surface: 106.907

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.