MMsINC Database Search


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MMsINC code: MMs01670332

Type: Neutral
Formula: C₁₉H₁₇N₃O₄

SMILES:

O=C1N(C=Nc2c1cccc2)CC(OCC(=O)Nc1cc(ccc1)C)=O

InChI:

InChI=1/C19H17N3O4/c1-13-5-4-6-14(9-13)21-17(23)11-26-18(24)10-22-12-20-16-8-3-2-7-15(16)19(22)25/h2-9,12H,10-11H2,1H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.2493 kcal/mol

Physical Properties
Molecular Weight: 351.362 g/mol	logS: -4.86026	SlogP: 2.29252	Reactive groups: 1

Topological Properties
Globularity: 0.0242823	Sterimol/B1: 2.47014	Sterimol/B2: 3.24034	Sterimol/B3: 3.71399
Sterimol/B4: 5.77305	Sterimol/L: 21.0226

Surface and Volume Properties
Accessible surface: 625.417	Positive charged surface: 380.958	Negative charged surface: 244.459	Volume: 326.125
Hydrophobic surface: 469.751	Hydrophilic surface: 155.666

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.