MMsINC Database Search


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MMsINC code: MMs02611318

Type: Neutral
Formula: C₁₉H₁₇N₃O₂

SMILES:

O1CCN(CC1)C(=O)c1nc2c(cc1)cncc2-c1ccccc1

InChI:

InChI=1/C19H17N3O2/c23-19(22-8-10-24-11-9-22)17-7-6-15-12-20-13-16(18(15)21-17)14-4-2-1-3-5-14/h1-7,12-13H,8-11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=134.398 kcal/mol

Physical Properties
Molecular Weight: 319.364 g/mol	logS: -3.6262	SlogP: 2.7692	Reactive groups: 0

Topological Properties
Globularity: 0.123237	Sterimol/B1: 2.48565	Sterimol/B2: 3.24266	Sterimol/B3: 4.18524
Sterimol/B4: 9.95864	Sterimol/L: 13.2086

Surface and Volume Properties
Accessible surface: 522.458	Positive charged surface: 365.294	Negative charged surface: 147.882	Volume: 306.625
Hydrophobic surface: 447.146	Hydrophilic surface: 75.312

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.