MMsINC Database Search


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

MMsINC code: MMs03204798

Type: Ionized
Formula: C₁₅H₁₆N₆+2

SMILES:

[NH2+]=C(N)c1ccc(cc1)-c1[nH]c2cc(ccc2n1)C(=[NH2+])N

InChI:

InChI=1/C15H14N6/c16-13(17)8-1-3-9(4-2-8)15-20-11-6-5-10(14(18)19)7-12(11)21-15/h1-7H,(H3,16,17)(H3,18,19)(H,20,21)/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.9037 kcal/mol

Physical Properties
Molecular Weight: 280.335 g/mol	logS: -5.34722	SlogP: -1.8413	Reactive groups: 0

Topological Properties
Globularity: 0.0178805	Sterimol/B1: 2.3244	Sterimol/B2: 2.98452	Sterimol/B3: 3.24942
Sterimol/B4: 4.89151	Sterimol/L: 17.8043

Surface and Volume Properties
Accessible surface: 533.973	Positive charged surface: 372.255	Negative charged surface: 161.718	Volume: 269.25
Hydrophobic surface: 249.587	Hydrophilic surface: 284.386

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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:

MMs03204797
PUBCHEM-ZINC05117209