MMsINC Database Search


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MMsINC code: MMs00133920

Type: Neutral
Formula: C₁₁H₉N₃

SMILES:

[nH]1ncc2cc3cc(ccc3nc12)C

InChI:

InChI=1/C11H9N3/c1-7-2-3-10-8(4-7)5-9-6-12-14-11(9)13-10/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)=54.5555 kcal/mol

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

Topological Properties
Globularity: 0.00834974	Sterimol/B1: 2.10318	Sterimol/B2: 2.51216	Sterimol/B3: 3.15343
Sterimol/B4: 5.05264	Sterimol/L: 12.4236

Surface and Volume Properties
Accessible surface: 376.668	Positive charged surface: 233.529	Negative charged surface: 131.916	Volume: 180.25
Hydrophobic surface: 293.258	Hydrophilic surface: 83.41

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.