MMsINC Database Search


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MMsINC code: MMs01053198

Type: Neutral
Formula: C₁₄H₁₃N₃OS

SMILES:

S(Cc1cc(OC)ccc1)c1[nH]c2cccnc2n1

InChI:

InChI=1/C14H13N3OS/c1-18-11-5-2-4-10(8-11)9-19-14-16-12-6-3-7-15-13(12)17-14/h2-8H,9H2,1H3,(H,15,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.3148 kcal/mol

Physical Properties
Molecular Weight: 271.344 g/mol	logS: -5.22492	SlogP: 3.5252	Reactive groups: 0

Topological Properties
Globularity: 0.0453665	Sterimol/B1: 2.4404	Sterimol/B2: 3.60088	Sterimol/B3: 3.8254
Sterimol/B4: 5.71453	Sterimol/L: 17.3034

Surface and Volume Properties
Accessible surface: 514.763	Positive charged surface: 334.373	Negative charged surface: 180.39	Volume: 252.625
Hydrophobic surface: 387.642	Hydrophilic surface: 127.121

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.