MMsINC Database Search


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MMsINC code: MMs02403333

Type: Neutral
Formula: C₁₁H₁₁N₆+

SMILES:

[nH+]1c2ncnc(N)c2[nH]c1-c1cc(N)ccc1

InChI:

InChI=1/C11H10N6/c12-7-3-1-2-6(4-7)10-16-8-9(13)14-5-15-11(8)17-10/h1-5H,12H2,(H3,13,14,15,16,17)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.5578 kcal/mol

Physical Properties
Molecular Weight: 227.251 g/mol	logS: -3.88623	SlogP: 0.6034	Reactive groups: 0

Topological Properties
Globularity: 0.0187205	Sterimol/B1: 2.097	Sterimol/B2: 2.47615	Sterimol/B3: 2.97215
Sterimol/B4: 5.84223	Sterimol/L: 13.2765

Surface and Volume Properties
Accessible surface: 435.833	Positive charged surface: 312.593	Negative charged surface: 123.24	Volume: 209.875
Hydrophobic surface: 166.136	Hydrophilic surface: 269.697

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 3
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:

Ions/Tautomers related molecules

MMs02403334
NCID-ZINC04773465