MMsINC Database Search


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MMsINC code: MMs00138621

Type: Neutral
Formula: C₁₆H₁₆N₄S

SMILES:

s1c2CCCCc2c2c1ncnc2NCc1cccnc1

InChI:

InChI=1/C16H16N4S/c1-2-6-13-12(5-1)14-15(19-10-20-16(14)21-13)18-9-11-4-3-7-17-8-11/h3-4,7-8,10H,1-2,5-6,9H2,(H,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.2524 kcal/mol

Physical Properties
Molecular Weight: 296.398 g/mol	logS: -4.25896	SlogP: 3.84354	Reactive groups: 0

Topological Properties
Globularity: 0.0794906	Sterimol/B1: 2.48395	Sterimol/B2: 3.49501	Sterimol/B3: 4.73614
Sterimol/B4: 7.94612	Sterimol/L: 13.4953

Surface and Volume Properties
Accessible surface: 517.479	Positive charged surface: 367.353	Negative charged surface: 144.742	Volume: 278.5
Hydrophobic surface: 422.047	Hydrophilic surface: 95.432

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.