MMsINC Database Search


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MMsINC code: MMs02214488

Type: Neutral
Formula: C₁₂H₉N₃

SMILES:

n1c2n(ncc2ccc1)-c1ccccc1

InChI:

InChI=1/C12H9N3/c1-2-6-11(7-3-1)15-12-10(9-14-15)5-4-8-13-12/h1-9H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.4147 kcal/mol

Physical Properties
Molecular Weight: 195.225 g/mol	logS: -3.36439	SlogP: 2.4205	Reactive groups: 0

Topological Properties
Globularity: 0.0275087	Sterimol/B1: 2.53477	Sterimol/B2: 2.6736	Sterimol/B3: 3.77053
Sterimol/B4: 5.11193	Sterimol/L: 12.5522

Surface and Volume Properties
Accessible surface: 399.487	Positive charged surface: 242.807	Negative charged surface: 150.936	Volume: 193.25
Hydrophobic surface: 381.866	Hydrophilic surface: 17.621

Pharmacophoric Properties
Hydrogen bond donors: 0	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.