MMsINC Database Search


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MMsINC code: MMs02231339

Type: Neutral
Formula: C₁₆H₁₄N₆

SMILES:

n1ccccc1NC(Nc1ncccc1)=Nc1ncccc1

InChI:

InChI=1/C16H14N6/c1-4-10-17-13(7-1)20-16(21-14-8-2-5-11-18-14)22-15-9-3-6-12-19-15/h1-12H,(H2,17,18,19,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.7877 kcal/mol

Physical Properties
Molecular Weight: 290.33 g/mol	logS: -2.33004	SlogP: 3.0833	Reactive groups: 0

Topological Properties
Globularity: 0.0239901	Sterimol/B1: 2.097	Sterimol/B2: 3.21259	Sterimol/B3: 5.19217
Sterimol/B4: 7.78371	Sterimol/L: 13.997

Surface and Volume Properties
Accessible surface: 523.169	Positive charged surface: 341.117	Negative charged surface: 182.052	Volume: 278
Hydrophobic surface: 443.786	Hydrophilic surface: 79.383

Pharmacophoric Properties
Hydrogen bond donors: 2	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.