MMsINC Database Search


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MMsINC code: MMs02948525

Type: Neutral
Formula: C₁₅H₁₇N₅S

SMILES:

S(Cc1ccccc1)C1=NN1c1nc(nc(C)c1CC)N

InChI:

InChI=1/C15H17N5S/c1-3-12-10(2)17-14(16)18-13(12)20-15(19-20)21-9-11-7-5-4-6-8-11/h4-8H,3,9H2,1-2H3,(H2,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.7233 kcal/mol

Physical Properties
Molecular Weight: 299.402 g/mol	logS: -5.17807	SlogP: 3.22039	Reactive groups: 0

Topological Properties
Globularity: 0.0448582	Sterimol/B1: 2.5589	Sterimol/B2: 2.88671	Sterimol/B3: 4.47685
Sterimol/B4: 8.18837	Sterimol/L: 17.7997

Surface and Volume Properties
Accessible surface: 572.939	Positive charged surface: 345.303	Negative charged surface: 227.636	Volume: 290.625
Hydrophobic surface: 367.605	Hydrophilic surface: 205.334

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.