MMsINC Database Search


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MMsINC code: MMs02409079

Type: Tautomer
Formula: C₁₆H₂₀N₄+2

SMILES:

[NH2+]=C(NCc1ccccc1)C(=[NH2+])NCc1ccccc1

InChI:

InChI=1/C16H18N4/c17-15(19-11-13-7-3-1-4-8-13)16(18)20-12-14-9-5-2-6-10-14/h1-10H,11-12H2,(H2,17,19)(H2,18,20)/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.0763 kcal/mol

Physical Properties
Molecular Weight: 268.364 g/mol	logS: -3.82422	SlogP: -0.586	Reactive groups: 0

Topological Properties
Globularity: 0.0843251	Sterimol/B1: 2.35366	Sterimol/B2: 3.27618	Sterimol/B3: 4.42782
Sterimol/B4: 5.568	Sterimol/L: 17.149

Surface and Volume Properties
Accessible surface: 566.502	Positive charged surface: 375.832	Negative charged surface: 190.67	Volume: 285.25
Hydrophobic surface: 430.219	Hydrophilic surface: 136.283

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 4
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

search links for this molecule:

Parent related molecule:

MMs02409078
NCID-ZINC04806155