MMsINC Database Search


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MMsINC code: MMs02656726

Type: Neutral
Formula: C₁₂H₈N₄

SMILES:

n1c2ncncc2ncc1-c1ccccc1

InChI:

InChI=1/C12H8N4/c1-2-4-9(5-3-1)10-7-14-11-6-13-8-15-12(11)16-10/h1-8H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.541 kcal/mol

Physical Properties
Molecular Weight: 208.224 g/mol	logS: -3.21918	SlogP: 2.0868	Reactive groups: 0

Topological Properties
Globularity: 1.79676e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.09966	Sterimol/B3: 3.57114
Sterimol/B4: 4.2798	Sterimol/L: 13.4337

Surface and Volume Properties
Accessible surface: 401.33	Positive charged surface: 253.271	Negative charged surface: 142.524	Volume: 197.875
Hydrophobic surface: 287.89	Hydrophilic surface: 113.44

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.