MMsINC Database Search


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MMsINC code: MMs02815679

Type: Neutral
Formula: C₁₃H₉N₃

SMILES:

n1c2ncccc2ncc1-c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.8981 kcal/mol

Physical Properties
Molecular Weight: 207.236 g/mol	logS: -3.53074	SlogP: 2.6918	Reactive groups: 0

Topological Properties
Globularity: 1.48277e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.09904	Sterimol/B3: 3.56927
Sterimol/B4: 4.29552	Sterimol/L: 14.1603

Surface and Volume Properties
Accessible surface: 409.861	Positive charged surface: 241.959	Negative charged surface: 162.367	Volume: 205
Hydrophobic surface: 347.213	Hydrophilic surface: 62.648

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.