MMsINC Database Search


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MMsINC code: MMs01393222

Type: Neutral
Formula: C₁₅H₁₄N₄S

SMILES:

s1cccc1-c1nn(cc1\C=N\NC)-c1ccccc1

InChI:

InChI=1/C15H14N4S/c1-16-17-10-12-11-19(13-6-3-2-4-7-13)18-15(12)14-8-5-9-20-14/h2-11,16H,1H3/b17-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.8394 kcal/mol

Physical Properties
Molecular Weight: 282.371 g/mol	logS: -3.35469	SlogP: 3.1541	Reactive groups: 0

Topological Properties
Globularity: 0.00993347	Sterimol/B1: 2.46634	Sterimol/B2: 2.81424	Sterimol/B3: 3.18261
Sterimol/B4: 7.32939	Sterimol/L: 15.8262

Surface and Volume Properties
Accessible surface: 524.015	Positive charged surface: 311.412	Negative charged surface: 212.603	Volume: 271.75
Hydrophobic surface: 442.816	Hydrophilic surface: 81.199

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.