MMsINC Database Search


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MMsINC code: MMs02141641

Type: Neutral
Formula: C₁₆H₁₂N₆

SMILES:

n1c(nc2n(ncc2c1N)-c1ccccc1)-c1ccncc1

InChI:

InChI=1/C16H12N6/c17-14-13-10-19-22(12-4-2-1-3-5-12)16(13)21-15(20-14)11-6-8-18-9-7-11/h1-10H,(H2,17,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.2789 kcal/mol

Physical Properties
Molecular Weight: 288.314 g/mol	logS: -4.51249	SlogP: 2.4597	Reactive groups: 0

Topological Properties
Globularity: 0.0212022	Sterimol/B1: 2.73157	Sterimol/B2: 2.76941	Sterimol/B3: 3.74271
Sterimol/B4: 7.92502	Sterimol/L: 14.6502

Surface and Volume Properties
Accessible surface: 515.11	Positive charged surface: 331.85	Negative charged surface: 171.488	Volume: 271.625
Hydrophobic surface: 397.022	Hydrophilic surface: 118.088

Pharmacophoric Properties
Hydrogen bond donors: 1	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.