MMsINC Database Search


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MMsINC code: MMs02142832

Type: Neutral
Formula: C₁₉H₁₅N₃O₂

SMILES:

o1nc(-c2ccccc2)c(C(=O)Nc2cc3c([nH]cc3)cc2)c1C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.0621 kcal/mol

Physical Properties
Molecular Weight: 317.348 g/mol	logS: -4.99969	SlogP: 4.38362	Reactive groups: 0

Topological Properties
Globularity: 0.0816234	Sterimol/B1: 2.40883	Sterimol/B2: 3.36657	Sterimol/B3: 4.00414
Sterimol/B4: 9.71674	Sterimol/L: 15.4966

Surface and Volume Properties
Accessible surface: 562.307	Positive charged surface: 279.403	Negative charged surface: 277.645	Volume: 302.375
Hydrophobic surface: 445.661	Hydrophilic surface: 116.646

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.