MMsINC Database Search


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MMsINC code: MMs02382383

Type: Neutral
Formula: C₁₆H₁₂N₆

SMILES:

[nH]1nc(cc1-c1cccnc1)-c1n[nH]c(c1)-c1cccnc1

InChI:

InChI=1/C16H12N6/c1-3-11(9-17-5-1)13-7-15(21-19-13)16-8-14(20-22-16)12-4-2-6-18-10-12/h1-10H,(H,19,21)(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.71 kcal/mol

Physical Properties
Molecular Weight: 288.314 g/mol	logS: -2.89502	SlogP: 2.9238	Reactive groups: 0

Topological Properties
Globularity: 3.50974e-07	Sterimol/B1: 2.09829	Sterimol/B2: 2.10142	Sterimol/B3: 3.18152
Sterimol/B4: 4.33296	Sterimol/L: 18.9845

Surface and Volume Properties
Accessible surface: 524.383	Positive charged surface: 333.996	Negative charged surface: 190.387	Volume: 277.875
Hydrophobic surface: 369.172	Hydrophilic surface: 155.211

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 6	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.