MMsINC Database Search


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MMsINC code: MMs00561702

Type: Neutral
Formula: C₁₄H₁₅N₅OS

SMILES:

S(CCO)c1nc2c(ncnc2N)n1Cc1ccccc1

InChI:

InChI=1/C14H15N5OS/c15-12-11-13(17-9-16-12)19(14(18-11)21-7-6-20)8-10-4-2-1-3-5-10/h1-5,9,20H,6-8H2,(H2,15,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.1536 kcal/mol

Physical Properties
Molecular Weight: 301.374 g/mol	logS: -4.58659	SlogP: 1.8076	Reactive groups: 0

Topological Properties
Globularity: 0.114425	Sterimol/B1: 2.21512	Sterimol/B2: 2.83941	Sterimol/B3: 5.0085
Sterimol/B4: 9.21086	Sterimol/L: 13.9861

Surface and Volume Properties
Accessible surface: 533.045	Positive charged surface: 375.997	Negative charged surface: 157.048	Volume: 276.625
Hydrophobic surface: 304.315	Hydrophilic surface: 228.73

Pharmacophoric Properties
Hydrogen bond donors: 2	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.