MMsINC Database Search


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MMsINC code: MMs01327471

Type: Neutral
Formula: C₁₉H₁₇N₃O₄

SMILES:

O(CC(=O)Nc1ccc(cc1)C(OCC)=O)c1ncnc2c1cccc2

InChI:

InChI=1/C19H17N3O4/c1-2-25-19(24)13-7-9-14(10-8-13)22-17(23)11-26-18-15-5-3-4-6-16(15)20-12-21-18/h3-10,12H,2,11H2,1H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.6289 kcal/mol

Physical Properties
Molecular Weight: 351.362 g/mol	logS: -5.20143	SlogP: 2.824	Reactive groups: 0

Topological Properties
Globularity: 0.0117895	Sterimol/B1: 2.53321	Sterimol/B2: 3.70674	Sterimol/B3: 4.91221
Sterimol/B4: 4.9994	Sterimol/L: 21.6845

Surface and Volume Properties
Accessible surface: 639.444	Positive charged surface: 410.458	Negative charged surface: 224.713	Volume: 325.375
Hydrophobic surface: 461.59	Hydrophilic surface: 177.854

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.