MMsINC Database Search


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MMsINC code: MMs03262314

Type: Neutral
Formula: C₁₆H₁₅N₃

SMILES:

n1cn(nc1)C(c1ccc(cc1)C)c1ccccc1

InChI:

InChI=1/C16H15N3/c1-13-7-9-15(10-8-13)16(19-12-17-11-18-19)14-5-3-2-4-6-14/h2-12,16H,1H3/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.6512 kcal/mol

Physical Properties
Molecular Weight: 249.317 g/mol	logS: -3.88711	SlogP: 3.31972	Reactive groups: 0

Topological Properties
Globularity: 0.146438	Sterimol/B1: 3.12697	Sterimol/B2: 4.58688	Sterimol/B3: 4.81713
Sterimol/B4: 6.97267	Sterimol/L: 13.2086

Surface and Volume Properties
Accessible surface: 480.736	Positive charged surface: 290.392	Negative charged surface: 190.344	Volume: 254.375
Hydrophobic surface: 406.974	Hydrophilic surface: 73.762

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.