MMsINC Database Search


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MMsINC code: MMs02045236

Type: Neutral
Formula: C₁₄H₁₄N₄S

SMILES:

S(C)c1ncnc2n(ncc12)-c1ccc(cc1C)C

InChI:

InChI=1/C14H14N4S/c1-9-4-5-12(10(2)6-9)18-13-11(7-17-18)14(19-3)16-8-15-13/h4-8H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.3482 kcal/mol

Physical Properties
Molecular Weight: 270.36 g/mol	logS: -5.01988	SlogP: 3.15424	Reactive groups: 0

Topological Properties
Globularity: 0.0371943	Sterimol/B1: 2.78716	Sterimol/B2: 3.15005	Sterimol/B3: 3.3287
Sterimol/B4: 5.56556	Sterimol/L: 16.2432

Surface and Volume Properties
Accessible surface: 499.927	Positive charged surface: 315.179	Negative charged surface: 179.23	Volume: 258
Hydrophobic surface: 401.082	Hydrophilic surface: 98.845

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.