MMsINC Database Search


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MMsINC code: MMs00830819

Type: Neutral
Formula: C₁₄H₁₁N₃S

SMILES:

s1cc(nc1Nc1cccnc1)-c1ccccc1

InChI:

InChI=1/C14H11N3S/c1-2-5-11(6-3-1)13-10-18-14(17-13)16-12-7-4-8-15-9-12/h1-10H,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.0787 kcal/mol

Physical Properties
Molecular Weight: 253.329 g/mol	logS: -3.61361	SlogP: 3.9487	Reactive groups: 0

Topological Properties
Globularity: 0.0133731	Sterimol/B1: 2.54245	Sterimol/B2: 2.8068	Sterimol/B3: 3.52315
Sterimol/B4: 4.30103	Sterimol/L: 16.3314

Surface and Volume Properties
Accessible surface: 472.102	Positive charged surface: 276.156	Negative charged surface: 195.946	Volume: 239.875
Hydrophobic surface: 415.656	Hydrophilic surface: 56.446

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.