MMsINC Database Search


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MMsINC code: MMs00072920

Type: Neutral
Formula: C₁₅H₁₃N₃OS

SMILES:

s1cc(nc1Nc1ccc(OC)cc1)-c1cccnc1

InChI:

InChI=1/C15H13N3OS/c1-19-13-6-4-12(5-7-13)17-15-18-14(10-20-15)11-3-2-8-16-9-11/h2-10H,1H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.577 kcal/mol

Physical Properties
Molecular Weight: 283.355 g/mol	logS: -3.66399	SlogP: 3.9573	Reactive groups: 0

Topological Properties
Globularity: 0.0137476	Sterimol/B1: 2.53262	Sterimol/B2: 3.14493	Sterimol/B3: 3.85541
Sterimol/B4: 3.94402	Sterimol/L: 18.5616

Surface and Volume Properties
Accessible surface: 514.623	Positive charged surface: 334.527	Negative charged surface: 180.096	Volume: 265.75
Hydrophobic surface: 445.952	Hydrophilic surface: 68.671

Pharmacophoric Properties
Hydrogen bond donors: 1	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.