MMsINC Database Search


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MMsINC code: MMs03109730

Type: Neutral
Formula: C₁₈H₁₇N₃O

SMILES:

O(C)c1ccccc1-c1cc2c(ncnc2NC2CC2)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.6674 kcal/mol

Physical Properties
Molecular Weight: 291.354 g/mol	logS: -5.27128	SlogP: 3.8797	Reactive groups: 0

Topological Properties
Globularity: 0.087686	Sterimol/B1: 2.1925	Sterimol/B2: 4.391	Sterimol/B3: 5.11124
Sterimol/B4: 5.9576	Sterimol/L: 14.3607

Surface and Volume Properties
Accessible surface: 551.434	Positive charged surface: 375.115	Negative charged surface: 166.546	Volume: 293.625
Hydrophobic surface: 429.019	Hydrophilic surface: 122.415

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.