MMsINC Database Search


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MMsINC code: MMs02612425

Type: Neutral
Formula: C₁₆H₁₅N₃

SMILES:

n1ccc(cc1)-c1cn(nc1)CCc1ccccc1

InChI:

InChI=1/C16H15N3/c1-2-4-14(5-3-1)8-11-19-13-16(12-18-19)15-6-9-17-10-7-15/h1-7,9-10,12-13H,8,11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.3404 kcal/mol

Physical Properties
Molecular Weight: 249.317 g/mol	logS: -2.71254	SlogP: 3.45417	Reactive groups: 0

Topological Properties
Globularity: 0.0219522	Sterimol/B1: 2.8566	Sterimol/B2: 3.09475	Sterimol/B3: 3.71423
Sterimol/B4: 4.68834	Sterimol/L: 17.0343

Surface and Volume Properties
Accessible surface: 509.773	Positive charged surface: 332.386	Negative charged surface: 177.387	Volume: 259.875
Hydrophobic surface: 463.524	Hydrophilic surface: 46.249

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.