MMsINC Database Search


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MMsINC code: MMs02626423

Type: Ionized
Formula: C₁₆H₁₆N₃+

SMILES:

[nH+]1c[nH]cc1CC(c1ccccc1)c1cccnc1

InChI:

InChI=1/C16H15N3/c1-2-5-13(6-3-1)16(9-15-11-18-12-19-15)14-7-4-8-17-10-14/h1-8,10-12,16H,9H2,(H,18,19)/p+1/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.9885 kcal/mol

Physical Properties
Molecular Weight: 250.325 g/mol	logS: -2.36635	SlogP: 2.59837	Reactive groups: 0

Topological Properties
Globularity: 0.2029	Sterimol/B1: 2.52789	Sterimol/B2: 3.53915	Sterimol/B3: 3.64721
Sterimol/B4: 8.24659	Sterimol/L: 13.4424

Surface and Volume Properties
Accessible surface: 485.052	Positive charged surface: 367.669	Negative charged surface: 117.383	Volume: 261.5
Hydrophobic surface: 363.515	Hydrophilic surface: 121.537

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

search links for this molecule:

Parent related molecule:

MMs02626422
PUBCHEM-ZINC00010267