MMsINC Database Search


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MMsINC code: MMs00133919

Type: Neutral
Formula: C₁₁H₉N₃

SMILES:

[nH]1ncc2cc3c(nc12)cc(cc3)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.6771 kcal/mol

Physical Properties
Molecular Weight: 183.214 g/mol	logS: -3.96712	SlogP: 2.41952	Reactive groups: 0

Topological Properties
Globularity: 0.00830394	Sterimol/B1: 2.10287	Sterimol/B2: 2.51213	Sterimol/B3: 3.19046
Sterimol/B4: 4.97037	Sterimol/L: 12.3754

Surface and Volume Properties
Accessible surface: 375.794	Positive charged surface: 234.132	Negative charged surface: 131.056	Volume: 178.625
Hydrophobic surface: 293.679	Hydrophilic surface: 82.115

Pharmacophoric Properties
Hydrogen bond donors: 3	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.