MMsINC Database Search


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MMsINC code: MMs03204151

Type: Neutral
Formula: C₁₂H₁₂N₄S

SMILES:

S(C)c1nc2c(n1C)ccc1ncc(nc12)C

InChI:

InChI=1/C12H12N4S/c1-7-6-13-8-4-5-9-11(10(8)14-7)15-12(17-3)16(9)2/h4-6H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.6345 kcal/mol

Physical Properties
Molecular Weight: 244.322 g/mol	logS: -2.93432	SlogP: 2.90602	Reactive groups: 0

Topological Properties
Globularity: 0.0177236	Sterimol/B1: 2.5122	Sterimol/B2: 2.51355	Sterimol/B3: 3.89434
Sterimol/B4: 6.89425	Sterimol/L: 12.568

Surface and Volume Properties
Accessible surface: 457.136	Positive charged surface: 305.016	Negative charged surface: 152.12	Volume: 230.875
Hydrophobic surface: 359.142	Hydrophilic surface: 97.994

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.