MMsINC Database Search


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MMsINC code: MMs02885030

Type: Neutral
Formula: C₂₁H₁₇N₃O₃

SMILES:

O=C\1N(c2ccccc2)C(=O)N(C)C(=O)/C/1=C/c1c2c(n(c1)C)cccc2

InChI:

InChI=1/C21H17N3O3/c1-22-13-14(16-10-6-7-11-18(16)22)12-17-19(25)23(2)21(27)24(20(17)26)15-8-4-3-5-9-15/h3-13H,1-2H3/b17-12-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.3478 kcal/mol

Physical Properties
Molecular Weight: 359.385 g/mol	logS: -4.60689	SlogP: 3.5461	Reactive groups: 0

Topological Properties
Globularity: 0.138379	Sterimol/B1: 2.46879	Sterimol/B2: 3.68902	Sterimol/B3: 6.25282
Sterimol/B4: 8.35477	Sterimol/L: 14.0024

Surface and Volume Properties
Accessible surface: 605.533	Positive charged surface: 376.605	Negative charged surface: 224.079	Volume: 336.375
Hydrophobic surface: 523.978	Hydrophilic surface: 81.555

Pharmacophoric Properties
Hydrogen bond donors: 0	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.