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MMsINC code: MMs01964391

Type: Tautomer
Formula: C₁₅H₁₂N₆

SMILES:

n1ccn(c1C)-c1ncnc2n(ncc12)-c1ccccc1

InChI:

InChI=1/C15H12N6/c1-11-16-7-8-20(11)14-13-9-19-21(15(13)18-10-17-14)12-5-3-2-4-6-12/h2-10H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.938 kcal/mol

Physical Properties
Molecular Weight: 276.303 g/mol	logS: -3.67847	SlogP: 2.30962	Reactive groups: 0

Topological Properties
Globularity: 0.0323839	Sterimol/B1: 2.2977	Sterimol/B2: 2.84452	Sterimol/B3: 4.05968
Sterimol/B4: 5.85305	Sterimol/L: 15.1501

Surface and Volume Properties
Accessible surface: 498.453	Positive charged surface: 320.31	Negative charged surface: 173.877	Volume: 261.375
Hydrophobic surface: 409.459	Hydrophilic surface: 88.994

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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Parent related molecule:

MMs01964390
IBS-ZINC06665434