MMsINC Database Search


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MMsINC code: MMs00533899

Type: Neutral
Formula: C₁₅H₁₇N₅S

SMILES:

S(C(C)C)c1nc2-c(n1)n(cnc2N)Cc1ccccc1

InChI:

InChI=1/C15H17N5S/c1-10(2)21-15-18-12-13(16)17-9-20(14(12)19-15)8-11-6-4-3-5-7-11/h3-7,9-10H,8,16H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.4389 kcal/mol

Physical Properties
Molecular Weight: 299.402 g/mol	logS: -5.44355	SlogP: 3.1753	Reactive groups: 0

Topological Properties
Globularity: 0.0728066	Sterimol/B1: 3.3262	Sterimol/B2: 3.73941	Sterimol/B3: 5.2766
Sterimol/B4: 5.4371	Sterimol/L: 15.2918

Surface and Volume Properties
Accessible surface: 544.302	Positive charged surface: 333.795	Negative charged surface: 210.508	Volume: 288
Hydrophobic surface: 364.018	Hydrophilic surface: 180.284

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.