MMsINC Database Search


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MMsINC code: MMs00176475

Type: Neutral
Formula: C₁₄H₁₂N₄S

SMILES:

s1cc(nc1Nc1ncc(cc1)C)-c1cccnc1

InChI:

InChI=1/C14H12N4S/c1-10-4-5-13(16-7-10)18-14-17-12(9-19-14)11-3-2-6-15-8-11/h2-9H,1H3,(H,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.1227 kcal/mol

Physical Properties
Molecular Weight: 268.344 g/mol	logS: -2.8272	SlogP: 3.65212	Reactive groups: 0

Topological Properties
Globularity: 0.00306734	Sterimol/B1: 2.08955	Sterimol/B2: 2.49409	Sterimol/B3: 3.41154
Sterimol/B4: 4.89999	Sterimol/L: 17.2954

Surface and Volume Properties
Accessible surface: 500.12	Positive charged surface: 320.306	Negative charged surface: 179.815	Volume: 251.5
Hydrophobic surface: 431.725	Hydrophilic surface: 68.395

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.