MMsINC Database Search


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MMsINC code: MMs02494565

Type: Neutral
Formula: C₁₅H₁₇N₃O₂

SMILES:

Oc1c(\C=N/N(C)c2ccccc2)c(cnc1C)CO

InChI:

InChI=1/C15H17N3O2/c1-11-15(20)14(12(10-19)8-16-11)9-17-18(2)13-6-4-3-5-7-13/h3-9,19-20H,10H2,1-2H3/b17-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.693 kcal/mol

Physical Properties
Molecular Weight: 271.32 g/mol	logS: -1.54681	SlogP: 2.32462	Reactive groups: 0

Topological Properties
Globularity: 0.17916	Sterimol/B1: 2.39908	Sterimol/B2: 3.55422	Sterimol/B3: 3.90044
Sterimol/B4: 7.2444	Sterimol/L: 14.1002

Surface and Volume Properties
Accessible surface: 476.505	Positive charged surface: 347.057	Negative charged surface: 129.447	Volume: 268.375
Hydrophobic surface: 367.53	Hydrophilic surface: 108.975

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.