MMsINC Database Search


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MMsINC code: MMs01956114

Type: Neutral
Formula: C₁₈H₁₇N₃O₂

SMILES:

o1nc(nc1-c1ccccc1C(=O)N(C)C)-c1ccccc1C

InChI:

InChI=1/C18H17N3O2/c1-12-8-4-5-9-13(12)16-19-17(23-20-16)14-10-6-7-11-15(14)18(22)21(2)3/h4-11H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.945 kcal/mol

Physical Properties
Molecular Weight: 307.353 g/mol	logS: -6.55163	SlogP: 3.41382	Reactive groups: 0

Topological Properties
Globularity: 0.0270689	Sterimol/B1: 2.87047	Sterimol/B2: 3.23521	Sterimol/B3: 3.4425
Sterimol/B4: 8.13394	Sterimol/L: 15.1166

Surface and Volume Properties
Accessible surface: 551.563	Positive charged surface: 359.453	Negative charged surface: 192.11	Volume: 297.25
Hydrophobic surface: 492.747	Hydrophilic surface: 58.816

Pharmacophoric Properties
Hydrogen bond donors: 0	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.