MMsINC Database Search


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MMsINC code: MMs03106788

Type: Neutral
Formula: C₁₈H₁₇N₃O

SMILES:

O(C)c1ccccc1-c1ncnc(NCc2ccccc2)c1

InChI:

InChI=1/C18H17N3O/c1-22-17-10-6-5-9-15(17)16-11-18(21-13-20-16)19-12-14-7-3-2-4-8-14/h2-11,13H,12H2,1H3,(H,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.8499 kcal/mol

Physical Properties
Molecular Weight: 291.354 g/mol	logS: -4.60892	SlogP: 4.0307	Reactive groups: 0

Topological Properties
Globularity: 0.0373851	Sterimol/B1: 3.61776	Sterimol/B2: 3.6188	Sterimol/B3: 3.95805
Sterimol/B4: 6.72949	Sterimol/L: 17.108

Surface and Volume Properties
Accessible surface: 558.07	Positive charged surface: 373.958	Negative charged surface: 178.142	Volume: 290.5
Hydrophobic surface: 467.147	Hydrophilic surface: 90.923

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.