MMsINC Database Search


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MMsINC code: MMs00375860

Type: Neutral
Formula: C₁₄H₁₁N₃OS

SMILES:

s1c2cc(ccc2nc1N=Nc1ccc(O)cc1)C

InChI:

InChI=1/C14H11N3OS/c1-9-2-7-12-13(8-9)19-14(15-12)17-16-10-3-5-11(18)6-4-10/h2-8,18H,1H3/b17-16+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.3751 kcal/mol

Physical Properties
Molecular Weight: 269.328 g/mol	logS: -4.6765	SlogP: 4.72572	Reactive groups: 0

Topological Properties
Globularity: 0.00341498	Sterimol/B1: 2.12773	Sterimol/B2: 2.50875	Sterimol/B3: 3.89459
Sterimol/B4: 4.29028	Sterimol/L: 17.5466

Surface and Volume Properties
Accessible surface: 510.64	Positive charged surface: 264.748	Negative charged surface: 245.891	Volume: 245.5
Hydrophobic surface: 425.731	Hydrophilic surface: 84.909

Pharmacophoric Properties
Hydrogen bond donors: 1	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.