MMsINC Database Search


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MMsINC code: MMs03180121

Type: Neutral
Formula: C₁₈H₁₇N₃O

SMILES:

O(C)c1ccccc1\C=N\Nc1nc2c(cccc2)c(c1)C

InChI:

InChI=1/C18H17N3O/c1-13-11-18(20-16-9-5-4-8-15(13)16)21-19-12-14-7-3-6-10-17(14)22-2/h3-12H,1-2H3,(H,20,21)/b19-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.734 kcal/mol

Physical Properties
Molecular Weight: 291.354 g/mol	logS: -4.43101	SlogP: 3.99782	Reactive groups: 0

Topological Properties
Globularity: 0.00506688	Sterimol/B1: 2.38187	Sterimol/B2: 2.43238	Sterimol/B3: 2.51154
Sterimol/B4: 7.52843	Sterimol/L: 15.6837

Surface and Volume Properties
Accessible surface: 540.701	Positive charged surface: 343.417	Negative charged surface: 191.974	Volume: 292.125
Hydrophobic surface: 471.485	Hydrophilic surface: 69.216

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.