MMsINC Database Search


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MMsINC code: MMs02095339

Type: Neutral
Formula: C₁₃H₉N₃

SMILES:

n1c2c(ccc1-c1nccnc1)cccc2

InChI:

InChI=1/C13H9N3/c1-2-4-11-10(3-1)5-6-12(16-11)13-9-14-7-8-15-13/h1-9H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.4424 kcal/mol

Physical Properties
Molecular Weight: 207.236 g/mol	logS: -1.82112	SlogP: 2.6918	Reactive groups: 0

Topological Properties
Globularity: 1.77023e-07	Sterimol/B1: 2.09717	Sterimol/B2: 2.09793	Sterimol/B3: 4.05999
Sterimol/B4: 4.42402	Sterimol/L: 14.0743

Surface and Volume Properties
Accessible surface: 411.826	Positive charged surface: 269.487	Negative charged surface: 136.803	Volume: 203.75
Hydrophobic surface: 363.202	Hydrophilic surface: 48.624

Pharmacophoric Properties
Hydrogen bond donors: 0	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.