MMsINC Database Search


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MMsINC code: MMs02816398

Type: Neutral
Formula: C₁₁H₉N₃

SMILES:

[nH]1c2c(nc1C)c1c(nccc1)cc2

InChI:

InChI=1/C11H9N3/c1-7-13-10-5-4-9-8(11(10)14-7)3-2-6-12-9/h2-6H,1H3,(H,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.4276 kcal/mol

Physical Properties
Molecular Weight: 183.214 g/mol	logS: -2.38541	SlogP: 2.41952	Reactive groups: 0

Topological Properties
Globularity: 0.00894045	Sterimol/B1: 2.09879	Sterimol/B2: 2.51205	Sterimol/B3: 2.98285
Sterimol/B4: 5.75616	Sterimol/L: 12.4472

Surface and Volume Properties
Accessible surface: 380.721	Positive charged surface: 241.022	Negative charged surface: 134.163	Volume: 178.5
Hydrophobic surface: 317.895	Hydrophilic surface: 62.826

Pharmacophoric Properties
Hydrogen bond donors: 2	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.