MMsINC Database Search


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MMsINC code: MMs02609143

Type: Neutral
Formula: C₁₅H₁₇N₃O₂

SMILES:

O1CCN(CC1)c1ncc(cn1)-c1ccc(OC)cc1

InChI:

InChI=1/C15H17N3O2/c1-19-14-4-2-12(3-5-14)13-10-16-15(17-11-13)18-6-8-20-9-7-18/h2-5,10-11H,6-9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.883 kcal/mol

Physical Properties
Molecular Weight: 271.32 g/mol	logS: -3.58513	SlogP: 1.9888	Reactive groups: 0

Topological Properties
Globularity: 0.0168246	Sterimol/B1: 2.90732	Sterimol/B2: 3.01742	Sterimol/B3: 3.05021
Sterimol/B4: 4.64985	Sterimol/L: 17.3503

Surface and Volume Properties
Accessible surface: 512.206	Positive charged surface: 400.83	Negative charged surface: 99.4334	Volume: 262.75
Hydrophobic surface: 457.594	Hydrophilic surface: 54.612

Pharmacophoric Properties
Hydrogen bond donors: 0	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.