MMsINC Database Search


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MMsINC code: MMs02515293

Type: Neutral
Formula: C₁₅H₁₄N₄S

SMILES:

s1c2c(nc1N\N=C(/C)\c1ncccc1)cc(cc2)C

InChI:

InChI=1/C15H14N4S/c1-10-6-7-14-13(9-10)17-15(20-14)19-18-11(2)12-5-3-4-8-16-12/h3-9H,1-2H3,(H,17,19)/b18-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.6178 kcal/mol

Physical Properties
Molecular Weight: 282.371 g/mol	logS: -3.96862	SlogP: 3.83582	Reactive groups: 0

Topological Properties
Globularity: 0.00432711	Sterimol/B1: 2.18533	Sterimol/B2: 2.5122	Sterimol/B3: 4.02203
Sterimol/B4: 4.97102	Sterimol/L: 17.6979

Surface and Volume Properties
Accessible surface: 538.994	Positive charged surface: 317.687	Negative charged surface: 221.307	Volume: 269.625
Hydrophobic surface: 457.483	Hydrophilic surface: 81.511

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.