MMsINC Database Search


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MMsINC code: MMs02626963

Type: Neutral
Formula: C₁₁H₉N₃

SMILES:

[nH]1c2c(c3cc(ncc13)N)cccc2

InChI:

InChI=1/C11H9N3/c12-11-5-8-7-3-1-2-4-9(7)14-10(8)6-13-11/h1-6,14H,(H2,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.4949 kcal/mol

Physical Properties
Molecular Weight: 183.214 g/mol	logS: -2.29546	SlogP: 2.2983	Reactive groups: 0

Topological Properties
Globularity: 8.69187e-08	Sterimol/B1: 2.097	Sterimol/B2: 2.09894	Sterimol/B3: 2.51321
Sterimol/B4: 5.87764	Sterimol/L: 12.4966

Surface and Volume Properties
Accessible surface: 379.029	Positive charged surface: 230.232	Negative charged surface: 137.941	Volume: 177.75
Hydrophobic surface: 264.662	Hydrophilic surface: 114.367

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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.