MMsINC Database Search


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MMsINC code: MMs01405162

Type: Neutral
Formula: C₁₄H₁₄N₄S

SMILES:

S(CCC)c1ncnc2n(ncc12)-c1ccccc1

InChI:

InChI=1/C14H14N4S/c1-2-8-19-14-12-9-17-18(13(12)15-10-16-14)11-6-4-3-5-7-11/h3-7,9-10H,2,8H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.5784 kcal/mol

Physical Properties
Molecular Weight: 270.36 g/mol	logS: -4.91447	SlogP: 3.3176	Reactive groups: 0

Topological Properties
Globularity: 0.0161727	Sterimol/B1: 2.4862	Sterimol/B2: 2.75781	Sterimol/B3: 3.89184
Sterimol/B4: 4.90103	Sterimol/L: 17.635

Surface and Volume Properties
Accessible surface: 503.515	Positive charged surface: 330.835	Negative charged surface: 167.666	Volume: 260.25
Hydrophobic surface: 390.102	Hydrophilic surface: 113.413

Pharmacophoric Properties
Hydrogen bond donors: 0	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.