MMsINC Database Search


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MMsINC code: MMs03814788

Type: Neutral
Formula: C₁₆H₁₂N₆

SMILES:

[nH]1nc(cc1-c1[nH]nc(c1)-c1ccncc1)-c1ccncc1

InChI:

InChI=1/C16H12N6/c1-5-17-6-2-11(1)13-9-15(21-19-13)16-10-14(20-22-16)12-3-7-18-8-4-12/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)=60.958 kcal/mol

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

Topological Properties
Globularity: 4.05496e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.10391	Sterimol/B3: 2.71288
Sterimol/B4: 5.10856	Sterimol/L: 17.7837

Surface and Volume Properties
Accessible surface: 518.768	Positive charged surface: 339.972	Negative charged surface: 178.796	Volume: 273.125
Hydrophobic surface: 380.846	Hydrophilic surface: 137.922

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.