MMsINC Database Search


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MMsINC code: MMs02410800

Type: Neutral
Formula: C₁₂H₉N₃

SMILES:

n1c2c(ccc1)c(N)cc1ncccc12

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.7465 kcal/mol

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

Topological Properties
Globularity: 1.97969e-07	Sterimol/B1: 2.09739	Sterimol/B2: 2.09853	Sterimol/B3: 4.01176
Sterimol/B4: 5.80838	Sterimol/L: 11.6928

Surface and Volume Properties
Accessible surface: 377.697	Positive charged surface: 247.042	Negative charged surface: 119.584	Volume: 189.625
Hydrophobic surface: 289.033	Hydrophilic surface: 88.664

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.