MMsINC Database Search


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MMsINC code: MMs00904644

Type: Neutral
Formula: C₁₄H₁₅N₅O₂S

SMILES:

S(CCOc1ccccc1OC)c1[nH]c2ncnc(N)c2n1

InChI:

InChI=1/C14H15N5O2S/c1-20-9-4-2-3-5-10(9)21-6-7-22-14-18-11-12(15)16-8-17-13(11)19-14/h2-5,8H,6-7H2,1H3,(H3,15,16,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.4759 kcal/mol

Physical Properties
Molecular Weight: 317.373 g/mol	logS: -5.02232	SlogP: 2.1148	Reactive groups: 0

Topological Properties
Globularity: 0.00601033	Sterimol/B1: 2.37672	Sterimol/B2: 2.37684	Sterimol/B3: 2.46333
Sterimol/B4: 7.44157	Sterimol/L: 18.3304

Surface and Volume Properties
Accessible surface: 577.334	Positive charged surface: 416.467	Negative charged surface: 160.867	Volume: 284.875
Hydrophobic surface: 335.624	Hydrophilic surface: 241.71

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 6	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.