MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs01724896

Type: Ionized
Formula: C₁₆H₁₈N₄O+2

SMILES:

Oc1cc(ccc1\C=C\c1ccc(cc1)C(=[NH2+])N)C(=[NH2+])N

InChI:

InChI=1/C16H16N4O/c17-15(18)12-5-2-10(3-6-12)1-4-11-7-8-13(16(19)20)9-14(11)21/h1-9,21H,(H3,17,18)(H3,19,20)/p+2/b4-1+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.5527 kcal/mol

Physical Properties
Molecular Weight: 282.347 g/mol	logS: -4.44064	SlogP: -1.5086	Reactive groups: 0

Topological Properties
Globularity: 0.0451231	Sterimol/B1: 2.35452	Sterimol/B2: 3.16268	Sterimol/B3: 4.55865
Sterimol/B4: 4.62609	Sterimol/L: 18.4015

Surface and Volume Properties
Accessible surface: 557.272	Positive charged surface: 385.86	Negative charged surface: 171.412	Volume: 282.375
Hydrophobic surface: 269.998	Hydrophilic surface: 287.274

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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:

MMs01724895
FDA-ZINC00001547