MMsINC Database Search


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MMsINC code: MMs03842930

Type: Neutral
Formula: C₁₁H₉N₆+

SMILES:

[n+]1([nH]cc(C#N)c1N)-c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C11H8N6/c12-5-7-6-14-17(10(7)13)11-15-8-3-1-2-4-9(8)16-11/h1-4,6H,(H3,13,14,15,16)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.4211 kcal/mol

Physical Properties
Molecular Weight: 225.235 g/mol	logS: -2.91891	SlogP: 0.621584	Reactive groups: 0

Topological Properties
Globularity: 5.62203e-07	Sterimol/B1: 2.0971	Sterimol/B2: 2.09991	Sterimol/B3: 3.41278
Sterimol/B4: 4.46843	Sterimol/L: 14.7309

Surface and Volume Properties
Accessible surface: 434.878	Positive charged surface: 253.137	Negative charged surface: 181.741	Volume: 207.875
Hydrophobic surface: 202.127	Hydrophilic surface: 232.751

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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: no related molecules available.