MMsINC Database Search


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MMsINC code: MMs00833289

Type: Neutral
Formula: C₁₆H₁₇N₃S

SMILES:

s1c2ncnc(Nc3ccc(cc3)C(C)C)c2cc1C

InChI:

InChI=1/C16H17N3S/c1-10(2)12-4-6-13(7-5-12)19-15-14-8-11(3)20-16(14)18-9-17-15/h4-10H,1-3H3,(H,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.6585 kcal/mol

Physical Properties
Molecular Weight: 283.399 g/mol	logS: -6.302	SlogP: 4.86672	Reactive groups: 0

Topological Properties
Globularity: 0.0396571	Sterimol/B1: 2.69532	Sterimol/B2: 3.03948	Sterimol/B3: 3.6237
Sterimol/B4: 6.46856	Sterimol/L: 16.5105

Surface and Volume Properties
Accessible surface: 533.931	Positive charged surface: 322.515	Negative charged surface: 206.197	Volume: 280.875
Hydrophobic surface: 415.852	Hydrophilic surface: 118.079

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.