MMsINC Database Search


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MMsINC code: MMs02692208

Type: Neutral
Formula: C₁₉H₁₇N₃O₃

SMILES:

O(C)c1cc(N2C(=O)C(NC2=O)Cc2c3c([nH]c2)cccc3)ccc1

InChI:

InChI=1/C19H17N3O3/c1-25-14-6-4-5-13(10-14)22-18(23)17(21-19(22)24)9-12-11-20-16-8-3-2-7-15(12)16/h2-8,10-11,17,20H,9H2,1H3,(H,21,24)/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.7874 kcal/mol

Physical Properties
Molecular Weight: 335.363 g/mol	logS: -4.028	SlogP: 2.84397	Reactive groups: 0

Topological Properties
Globularity: 0.0254845	Sterimol/B1: 2.4605	Sterimol/B2: 3.26825	Sterimol/B3: 3.78786
Sterimol/B4: 5.21724	Sterimol/L: 18.6923

Surface and Volume Properties
Accessible surface: 578.783	Positive charged surface: 356.361	Negative charged surface: 217.833	Volume: 311.875
Hydrophobic surface: 438.621	Hydrophilic surface: 140.162

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.