MMsINC Database Search


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MMsINC code: MMs02274218

Type: Neutral
Formula: C₁₁H₁₁N₆+

SMILES:

[nH+]1c2nc(nc(N)c2[nH]c1)-c1ccc(N)cc1

InChI:

InChI=1/C11H10N6/c12-7-3-1-6(2-4-7)10-16-9(13)8-11(17-10)15-5-14-8/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)=27.7767 kcal/mol

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

Topological Properties
Globularity: 2.37299e-08	Sterimol/B1: 2.097	Sterimol/B2: 2.09811	Sterimol/B3: 3.57422
Sterimol/B4: 5.44112	Sterimol/L: 14.2789

Surface and Volume Properties
Accessible surface: 439.661	Positive charged surface: 326.282	Negative charged surface: 107.524	Volume: 210.875
Hydrophobic surface: 170.691	Hydrophilic surface: 268.97

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

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Ions/Tautomers related molecules

MMs02274219
NCID-ZINC01628378