MMsINC Database Search


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MMsINC code: MMs03120017

Type: Neutral
Formula: C₁₄H₁₁N₃OS

SMILES:

s1cc(nc1Nc1ncccc1)-c1ccccc1O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.9739 kcal/mol

Physical Properties
Molecular Weight: 269.328 g/mol	logS: -3.56292	SlogP: 3.6543	Reactive groups: 0

Topological Properties
Globularity: 0.00171443	Sterimol/B1: 2.15803	Sterimol/B2: 2.31102	Sterimol/B3: 3.15777
Sterimol/B4: 4.90055	Sterimol/L: 16.2375

Surface and Volume Properties
Accessible surface: 486.513	Positive charged surface: 282.646	Negative charged surface: 203.867	Volume: 247.125
Hydrophobic surface: 397.147	Hydrophilic surface: 89.366

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.