MMsINC Database Search


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MMsINC code: MMs02099411

Type: Neutral
Formula: C₁₁H₉N₃

SMILES:

[nH]1nc(-n2cccc2)c2c1cccc2

InChI:

InChI=1/C11H9N3/c1-2-6-10-9(5-1)11(13-12-10)14-7-3-4-8-14/h1-8H,(H,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.8695 kcal/mol

Physical Properties
Molecular Weight: 183.214 g/mol	logS: -2.13995	SlogP: 2.3536	Reactive groups: 0

Topological Properties
Globularity: 0.02454	Sterimol/B1: 2.26056	Sterimol/B2: 2.53067	Sterimol/B3: 2.94035
Sterimol/B4: 6.05806	Sterimol/L: 12.3233

Surface and Volume Properties
Accessible surface: 379.584	Positive charged surface: 191.986	Negative charged surface: 182.035	Volume: 181.25
Hydrophobic surface: 283.23	Hydrophilic surface: 96.354

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.