MMsINC Database Search


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MMsINC code: MMs02657040

Type: Neutral
Formula: C₁₅H₁₇N₃O₂

SMILES:

O(C)c1cc2c(cc1OC)c1c([nH]nc1)nc2CCC

InChI:

InChI=1/C15H17N3O2/c1-4-5-12-10-7-14(20-3)13(19-2)6-9(10)11-8-16-18-15(11)17-12/h6-8H,4-5H2,1-3H3,(H,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.459 kcal/mol

Physical Properties
Molecular Weight: 271.32 g/mol	logS: -4.65554	SlogP: 3.08077	Reactive groups: 0

Topological Properties
Globularity: 0.0503379	Sterimol/B1: 2.45684	Sterimol/B2: 3.32702	Sterimol/B3: 6.12441
Sterimol/B4: 6.65899	Sterimol/L: 13.4464

Surface and Volume Properties
Accessible surface: 502.844	Positive charged surface: 387.724	Negative charged surface: 100.301	Volume: 261.875
Hydrophobic surface: 391.651	Hydrophilic surface: 111.193

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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.