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MMsINC code: MMs02865334

Type: Neutral
Formula: C₁₆H₁₄N₆

SMILES:

[nH]1c2cc(ccc2nc1Cc1[nH]c2c(n1)cccc2)C(N)=N

InChI:

InChI=1/C16H14N6/c17-16(18)9-5-6-12-13(7-9)22-15(21-12)8-14-19-10-3-1-2-4-11(10)20-14/h1-7H,8H2,(H3,17,18)(H,19,20)(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.349 kcal/mol

Physical Properties
Molecular Weight: 290.33 g/mol	logS: -4.14373	SlogP: 2.31404	Reactive groups: 0

Topological Properties
Globularity: 0.0716716	Sterimol/B1: 2.82116	Sterimol/B2: 3.74968	Sterimol/B3: 3.87785
Sterimol/B4: 5.85125	Sterimol/L: 16.972

Surface and Volume Properties
Accessible surface: 543.204	Positive charged surface: 330.516	Negative charged surface: 212.688	Volume: 272.875
Hydrophobic surface: 331.789	Hydrophilic surface: 211.415

Pharmacophoric Properties
Hydrogen bond donors: 6	Hydrogen bond acceptors: 5	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

MMs02865335
PUBCHEM-ZINC02047319