MMsINC Database Search


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MMsINC code: MMs02082007

Type: Neutral
Formula: C₁₅H₁₅N₇S

SMILES:

S(CCNc1ncnc2n(nnc12)C)c1c2c([nH]c1)cccc2

InChI:

InChI=1/C15H15N7S/c1-22-15-13(20-21-22)14(18-9-19-15)16-6-7-23-12-8-17-11-5-3-2-4-10(11)12/h2-5,8-9,17H,6-7H2,1H3,(H,16,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.1841 kcal/mol

Physical Properties
Molecular Weight: 325.4 g/mol	logS: -3.93139	SlogP: 2.803	Reactive groups: 0

Topological Properties
Globularity: 0.00458568	Sterimol/B1: 2.38278	Sterimol/B2: 2.51306	Sterimol/B3: 3.54441
Sterimol/B4: 5.51972	Sterimol/L: 20.0134

Surface and Volume Properties
Accessible surface: 578.695	Positive charged surface: 374.533	Negative charged surface: 198.861	Volume: 296.5
Hydrophobic surface: 363.881	Hydrophilic surface: 214.814

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.