MMsINC Database Search


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MMsINC code: MMs00140920

Type: Neutral
Formula: C₁₄H₁₁N₃OS

SMILES:

s1cc(nc1Nc1cccnc1)-c1ccc(O)cc1

InChI:

InChI=1/C14H11N3OS/c18-12-5-3-10(4-6-12)13-9-19-14(17-13)16-11-2-1-7-15-8-11/h1-9,18H,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.8375 kcal/mol

Physical Properties
Molecular Weight: 269.328 g/mol	logS: -3.25166	SlogP: 3.6543	Reactive groups: 0

Topological Properties
Globularity: 0.0139711	Sterimol/B1: 2.10814	Sterimol/B2: 2.98733	Sterimol/B3: 3.24388
Sterimol/B4: 4.84224	Sterimol/L: 16.9122

Surface and Volume Properties
Accessible surface: 483.445	Positive charged surface: 295.128	Negative charged surface: 188.317	Volume: 247.25
Hydrophobic surface: 374.168	Hydrophilic surface: 109.277

Pharmacophoric Properties
Hydrogen bond donors: 2	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.