MMsINC Database Search


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MMsINC code: MMs02163352

Type: Tautomer
Formula: C₁₄H₁₄N₄S

SMILES:

s1cc(c2c1ncnc2NCCN)-c1ccccc1

InChI:

InChI=1/C14H14N4S/c15-6-7-16-13-12-11(10-4-2-1-3-5-10)8-19-14(12)18-9-17-13/h1-5,8-9H,6-7,15H2,(H,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.6119 kcal/mol

Physical Properties
Molecular Weight: 270.36 g/mol	logS: -4.77813	SlogP: 2.7289	Reactive groups: 0

Topological Properties
Globularity: 0.104326	Sterimol/B1: 2.26969	Sterimol/B2: 3.21151	Sterimol/B3: 3.2123
Sterimol/B4: 9.69108	Sterimol/L: 12.9749

Surface and Volume Properties
Accessible surface: 478.657	Positive charged surface: 300.803	Negative charged surface: 173.392	Volume: 253.75
Hydrophobic surface: 332.138	Hydrophilic surface: 146.519

Pharmacophoric Properties
Hydrogen bond donors: 2	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

search links for this molecule:

Parent related molecule:

MMs02163351
MAYBRIDGE-ZINC04299566