MMsINC Database Search


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MMsINC code: MMs00060948

Type: Neutral
Formula: C₁₆H₁₇N₃S

SMILES:

s1c2ncnc(NCCc3ccccc3)c2c(C)c1C

InChI:

InChI=1/C16H17N3S/c1-11-12(2)20-16-14(11)15(18-10-19-16)17-9-8-13-6-4-3-5-7-13/h3-7,10H,8-9H2,1-2H3,(H,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.0145 kcal/mol

Physical Properties
Molecular Weight: 283.399 g/mol	logS: -4.96362	SlogP: 3.96271	Reactive groups: 0

Topological Properties
Globularity: 0.0544775	Sterimol/B1: 2.25914	Sterimol/B2: 3.55584	Sterimol/B3: 3.79039
Sterimol/B4: 7.60908	Sterimol/L: 16.6654

Surface and Volume Properties
Accessible surface: 530.096	Positive charged surface: 317.812	Negative charged surface: 206.903	Volume: 278.875
Hydrophobic surface: 448.585	Hydrophilic surface: 81.511

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.