MMsINC Database Search


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MMsINC code: MMs03703013

Type: Neutral
Formula: C₁₈H₁₇N₃O₂

SMILES:

O=Cc1c2c(n(CC(=O)Nc3nc(ccc3)C)c1C)cccc2

InChI:

InChI=1/C18H17N3O2/c1-12-6-5-9-17(19-12)20-18(23)10-21-13(2)15(11-22)14-7-3-4-8-16(14)21/h3-9,11H,10H2,1-2H3,(H,19,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.1564 kcal/mol

Physical Properties
Molecular Weight: 307.353 g/mol	logS: -3.25123	SlogP: 3.37074	Reactive groups: 1

Topological Properties
Globularity: 0.183821	Sterimol/B1: 2.16273	Sterimol/B2: 4.34746	Sterimol/B3: 6.03511
Sterimol/B4: 6.53819	Sterimol/L: 14.743

Surface and Volume Properties
Accessible surface: 560.373	Positive charged surface: 337.548	Negative charged surface: 217.679	Volume: 299
Hydrophobic surface: 455.795	Hydrophilic surface: 104.578

Pharmacophoric Properties
Hydrogen bond donors: 1	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.