MMsINC Database Search


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MMsINC code: MMs00297877

Type: Neutral
Formula: C₁₉H₁₅N₃O₂

SMILES:

o1cccc1C(=O)Nc1ccc(cc1)-c1[nH]c2c(n1)cc(cc2)C

InChI:

InChI=1/C19H15N3O2/c1-12-4-9-15-16(11-12)22-18(21-15)13-5-7-14(8-6-13)20-19(23)17-3-2-10-24-17/h2-11H,1H3,(H,20,23)(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.2899 kcal/mol

Physical Properties
Molecular Weight: 317.348 g/mol	logS: -6.68572	SlogP: 4.38362	Reactive groups: 0

Topological Properties
Globularity: 0.00624399	Sterimol/B1: 2.34388	Sterimol/B2: 2.44338	Sterimol/B3: 2.73392
Sterimol/B4: 5.6341	Sterimol/L: 20.3594

Surface and Volume Properties
Accessible surface: 583.723	Positive charged surface: 316.738	Negative charged surface: 266.984	Volume: 301.25
Hydrophobic surface: 494.658	Hydrophilic surface: 89.065

Pharmacophoric Properties
Hydrogen bond donors: 3	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.