MMsINC Database Search


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MMsINC code: MMs01785118

Type: Neutral
Formula: C₁₆H₁₄N₆

SMILES:

[nH]1c2c3c(ncc2c2c1cccc2)ncnc3\N=C\N(C)C

InChI:

InChI=1/C16H14N6/c1-22(2)9-20-16-13-14-11(7-17-15(13)18-8-19-16)10-5-3-4-6-12(10)21-14/h3-9,21H,1-2H3/b20-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.1018 kcal/mol

Physical Properties
Molecular Weight: 290.33 g/mol	logS: -4.64833	SlogP: 2.8807	Reactive groups: 0

Topological Properties
Globularity: 0.0080715	Sterimol/B1: 2.37461	Sterimol/B2: 2.51164	Sterimol/B3: 2.76155
Sterimol/B4: 8.47636	Sterimol/L: 14.4931

Surface and Volume Properties
Accessible surface: 507.141	Positive charged surface: 365.34	Negative charged surface: 125.426	Volume: 276.25
Hydrophobic surface: 396.293	Hydrophilic surface: 110.848

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.