MMsINC Database Search


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MMsINC code: MMs02379049

Type: Neutral
Formula: C₁₃H₁₃N₄S+

SMILES:

S=C(N)c1ccc(cc1)C1Nc2ccc[nH+]c2N1

InChI:

InChI=1/C13H12N4S/c14-11(18)8-3-5-9(6-4-8)12-16-10-2-1-7-15-13(10)17-12/h1-7,12,16H,(H2,14,18)(H,15,17)/p+1/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.1795 kcal/mol

Physical Properties
Molecular Weight: 257.341 g/mol	logS: -3.10951	SlogP: 1.7666	Reactive groups: 0

Topological Properties
Globularity: 0.0895911	Sterimol/B1: 2.29348	Sterimol/B2: 3.67391	Sterimol/B3: 3.8325
Sterimol/B4: 5.19624	Sterimol/L: 15.0048

Surface and Volume Properties
Accessible surface: 480.993	Positive charged surface: 306.67	Negative charged surface: 174.323	Volume: 243.75
Hydrophobic surface: 242.906	Hydrophilic surface: 238.087

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 2
Chiral centers: 1

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:

Ions/Tautomers related molecules

MMs02379050
NCID-ZINC02041523