MMsINC Database Search


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MMsINC code: MMs02637593

Type: Neutral
Formula: C₁₂H₉N₃

SMILES:

n1c2c(ccc1)c(N)cc1c2nccc1

InChI:

InChI=1/C12H9N3/c13-10-7-8-3-1-5-14-11(8)12-9(10)4-2-6-15-12/h1-7H,13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.3516 kcal/mol

Physical Properties
Molecular Weight: 195.225 g/mol	logS: -2.28284	SlogP: 2.3652	Reactive groups: 0

Topological Properties
Globularity: 1.01331e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.09909	Sterimol/B3: 4.4628
Sterimol/B4: 5.2144	Sterimol/L: 11.988

Surface and Volume Properties
Accessible surface: 380.573	Positive charged surface: 249.487	Negative charged surface: 120.016	Volume: 189.75
Hydrophobic surface: 290.925	Hydrophilic surface: 89.648

Pharmacophoric Properties
Hydrogen bond donors: 1	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.