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MMsINC code: MMs00425920

Type: Neutral
Formula: C₁₇H₁₇N₃O

SMILES:

O=C1Nc2c(C=C1CNCc1cccnc1)cc(cc2)C

InChI:

InChI=1/C17H17N3O/c1-12-4-5-16-14(7-12)8-15(17(21)20-16)11-19-10-13-3-2-6-18-9-13/h2-9,19H,10-11H2,1H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.8099 kcal/mol

Physical Properties
Molecular Weight: 279.343 g/mol	logS: -2.9754	SlogP: 2.78172	Reactive groups: 0

Topological Properties
Globularity: 0.0809081	Sterimol/B1: 2.13608	Sterimol/B2: 3.51029	Sterimol/B3: 4.20561
Sterimol/B4: 6.60978	Sterimol/L: 16.4763

Surface and Volume Properties
Accessible surface: 542.419	Positive charged surface: 364.634	Negative charged surface: 177.786	Volume: 278.75
Hydrophobic surface: 437.394	Hydrophilic surface: 105.025

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs00425921
ASINEX-ZINC04993345