MMsINC Database Search


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MMsINC code: MMs00585305

Type: Neutral
Formula: C₁₁H₉N₅

SMILES:

[nH]1cc(c2c1cccc2)\C=N\n1cnnc1

InChI:

InChI=1/C11H9N5/c1-2-4-11-10(3-1)9(5-12-11)6-15-16-7-13-14-8-16/h1-8,12H/b15-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.0825 kcal/mol

Physical Properties
Molecular Weight: 211.228 g/mol	logS: -2.17443	SlogP: 1.6416	Reactive groups: 0

Topological Properties
Globularity: 0.0239126	Sterimol/B1: 2.55834	Sterimol/B2: 2.65799	Sterimol/B3: 3.01781
Sterimol/B4: 6.84155	Sterimol/L: 13.1472

Surface and Volume Properties
Accessible surface: 422.289	Positive charged surface: 245.648	Negative charged surface: 170.797	Volume: 199
Hydrophobic surface: 299.752	Hydrophilic surface: 122.537

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