MMsINC Database Search


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MMsINC code: MMs02795468

Type: Neutral
Formula: C₁₆H₁₇N₃S

SMILES:

s1c2ncnc(Nc3cc(C)c(cc3)C)c2cc1CC

InChI:

InChI=1/C16H17N3S/c1-4-13-8-14-15(17-9-18-16(14)20-13)19-12-6-5-10(2)11(3)7-12/h5-9H,4H2,1-3H3,(H,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.5021 kcal/mol

Physical Properties
Molecular Weight: 283.399 g/mol	logS: -5.94725	SlogP: 4.61411	Reactive groups: 0

Topological Properties
Globularity: 0.0295453	Sterimol/B1: 2.60182	Sterimol/B2: 3.04465	Sterimol/B3: 3.47348
Sterimol/B4: 7.13194	Sterimol/L: 15.8032

Surface and Volume Properties
Accessible surface: 527.754	Positive charged surface: 330.505	Negative charged surface: 191.824	Volume: 281.25
Hydrophobic surface: 425.843	Hydrophilic surface: 101.911

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.