MMsINC Database Search


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MMsINC code: MMs00615664

Type: Neutral
Formula: C₁₁H₁₁N₆+

SMILES:

[nH+]1c2c(n(C)c1\C=N\n1cnnc1)cccc2

InChI:

InChI=1/C11H10N6/c1-16-10-5-3-2-4-9(10)15-11(16)6-14-17-7-12-13-8-17/h2-8H,1H3/p+1/b14-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.7834 kcal/mol

Physical Properties
Molecular Weight: 227.251 g/mol	logS: -2.00567	SlogP: 0.8253	Reactive groups: 0

Topological Properties
Globularity: 0.00515926	Sterimol/B1: 2.03855	Sterimol/B2: 2.37854	Sterimol/B3: 2.38161
Sterimol/B4: 6.9425	Sterimol/L: 14.6016

Surface and Volume Properties
Accessible surface: 444.227	Positive charged surface: 304.982	Negative charged surface: 139.245	Volume: 216.125
Hydrophobic surface: 299.38	Hydrophilic surface: 144.847

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

MMs00615665
CHEMBRIDGE-ZINC00439620