MMsINC Database Search


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MMsINC code: MMs00170249

Type: Neutral
Formula: C₁₉H₁₅N₃O₂

SMILES:

o1cccc1C(=O)Nc1ccc(cc1)-c1[nH]c2c(n1)c(ccc2)C

InChI:

InChI=1/C19H15N3O2/c1-12-4-2-5-15-17(12)22-18(21-15)13-7-9-14(10-8-13)20-19(23)16-6-3-11-24-16/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)=67.7548 kcal/mol

Physical Properties
Molecular Weight: 317.348 g/mol	logS: -6.37227	SlogP: 4.38362	Reactive groups: 0

Topological Properties
Globularity: 0.00733323	Sterimol/B1: 1.969	Sterimol/B2: 2.32388	Sterimol/B3: 2.91148
Sterimol/B4: 6.83069	Sterimol/L: 19.35

Surface and Volume Properties
Accessible surface: 577.999	Positive charged surface: 318.256	Negative charged surface: 259.743	Volume: 301.75
Hydrophobic surface: 495.967	Hydrophilic surface: 82.032

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.