MMsINC Database Search


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MMsINC code: MMs02426658

Type: Neutral
Formula: C₁₆H₁₇N₃

SMILES:

[N+](=NC(C)(c1cc(C)c(cc1)C)c1ccccc1)=[N-]

InChI:

InChI=1/C16H17N3/c1-12-9-10-15(11-13(12)2)16(3,18-19-17)14-7-5-4-6-8-14/h4-11H,1-3H3/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.8687 kcal/mol

Physical Properties
Molecular Weight: 251.333 g/mol	logS: -4.56751	SlogP: 5.18874	Reactive groups: 1

Topological Properties
Globularity: 0.244344	Sterimol/B1: 3.45796	Sterimol/B2: 3.87829	Sterimol/B3: 5.06323
Sterimol/B4: 6.1062	Sterimol/L: 12.6737

Surface and Volume Properties
Accessible surface: 475.374	Positive charged surface: 260.898	Negative charged surface: 214.476	Volume: 260.5
Hydrophobic surface: 397.902	Hydrophilic surface: 77.472

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.