MMsINC Database Search


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MMsINC code: MMs00528191

Type: Neutral
Formula: C₁₉H₁₇N₃O₂

SMILES:

o1c2c(nc1C)cccc2C(=O)NCCc1c2c([nH]c1)cccc2

InChI:

InChI=1/C19H17N3O2/c1-12-22-17-8-4-6-15(18(17)24-12)19(23)20-10-9-13-11-21-16-7-3-2-5-14(13)16/h2-8,11,21H,9-10H2,1H3,(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.8243 kcal/mol

Physical Properties
Molecular Weight: 319.364 g/mol	logS: -4.27258	SlogP: 3.58999	Reactive groups: 0

Topological Properties
Globularity: 0.0715464	Sterimol/B1: 2.08521	Sterimol/B2: 3.77049	Sterimol/B3: 5.08265
Sterimol/B4: 8.0029	Sterimol/L: 17.4426

Surface and Volume Properties
Accessible surface: 590.951	Positive charged surface: 354.267	Negative charged surface: 232.248	Volume: 307.75
Hydrophobic surface: 458.086	Hydrophilic surface: 132.865

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.