MMsINC Database Search


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MMsINC code: MMs02629457

Type: Neutral
Formula: C₁₉H₁₆N₄O₃

SMILES:

O=C1N(CC(=O)NCCc2[nH]c3c(n2)cccc3)C(=O)c2c1cccc2

InChI:

InChI=1/C19H16N4O3/c24-17(11-23-18(25)12-5-1-2-6-13(12)19(23)26)20-10-9-16-21-14-7-3-4-8-15(14)22-16/h1-8H,9-11H2,(H,20,24)(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.9233 kcal/mol

Physical Properties
Molecular Weight: 348.362 g/mol	logS: -4.18819	SlogP: 1.51777	Reactive groups: 0

Topological Properties
Globularity: 0.0473163	Sterimol/B1: 2.71739	Sterimol/B2: 4.00812	Sterimol/B3: 4.29238
Sterimol/B4: 5.95062	Sterimol/L: 19.635

Surface and Volume Properties
Accessible surface: 621.435	Positive charged surface: 370.68	Negative charged surface: 250.755	Volume: 318.625
Hydrophobic surface: 450.885	Hydrophilic surface: 170.55

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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.