MMsINC Database Search


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MMsINC code: MMs00652446

Type: Neutral
Formula: C₂₁H₁₇N₃O₃

SMILES:

O=C\1N(Cc2ccccc2)C(=O)NC(=O)/C/1=C/c1c2c(n(c1)C)cccc2

InChI:

InChI=1/C21H17N3O3/c1-23-13-15(16-9-5-6-10-18(16)23)11-17-19(25)22-21(27)24(20(17)26)12-14-7-3-2-4-8-14/h2-11,13H,12H2,1H3,(H,22,25,27)/b17-11-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.4869 kcal/mol

Physical Properties
Molecular Weight: 359.385 g/mol	logS: -4.65692	SlogP: 3.4659	Reactive groups: 0

Topological Properties
Globularity: 0.205661	Sterimol/B1: 2.29213	Sterimol/B2: 4.55356	Sterimol/B3: 6.71226
Sterimol/B4: 7.59639	Sterimol/L: 14.87

Surface and Volume Properties
Accessible surface: 590.143	Positive charged surface: 353.193	Negative charged surface: 232.166	Volume: 335.75
Hydrophobic surface: 462.049	Hydrophilic surface: 128.094

Pharmacophoric Properties
Hydrogen bond donors: 1	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.