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MMsINC code: MMs01350483

Type: Neutral
Formula: C₁₅H₁₆N₄OS

SMILES:

S=C(Nc1cccnc1)N\N=C\c1ccccc1OCC

InChI:

InChI=1/C15H16N4OS/c1-2-20-14-8-4-3-6-12(14)10-17-19-15(21)18-13-7-5-9-16-11-13/h3-11H,2H2,1H3,(H2,18,19,21)/b17-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.528 kcal/mol

Physical Properties
Molecular Weight: 300.386 g/mol	logS: -3.58985	SlogP: 2.8008	Reactive groups: 0

Topological Properties
Globularity: 0.0239014	Sterimol/B1: 2.55769	Sterimol/B2: 2.7835	Sterimol/B3: 2.98197
Sterimol/B4: 8.08885	Sterimol/L: 16.247

Surface and Volume Properties
Accessible surface: 530.82	Positive charged surface: 336.847	Negative charged surface: 193.973	Volume: 287.25
Hydrophobic surface: 385.169	Hydrophilic surface: 145.651

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

MMs01350484
ENAMINE-ZINC03285788