MMsINC Database Search


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MMsINC code: MMs02642149

Type: Neutral
Formula: C₁₅H₁₆N₄S

SMILES:

s1c2ncnc(N(CCc3ncccc3)C)c2cc1C

InChI:

InChI=1/C15H16N4S/c1-11-9-13-14(17-10-18-15(13)20-11)19(2)8-6-12-5-3-4-7-16-12/h3-5,7,9-10H,6,8H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.638 kcal/mol

Physical Properties
Molecular Weight: 284.387 g/mol	logS: -3.82888	SlogP: 3.07359	Reactive groups: 0

Topological Properties
Globularity: 0.0357547	Sterimol/B1: 2.33588	Sterimol/B2: 2.53863	Sterimol/B3: 3.7881
Sterimol/B4: 6.91628	Sterimol/L: 16.6126

Surface and Volume Properties
Accessible surface: 521.951	Positive charged surface: 343.877	Negative charged surface: 173.617	Volume: 274.5
Hydrophobic surface: 441.702	Hydrophilic surface: 80.249

Pharmacophoric Properties
Hydrogen bond donors: 0	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.