MMsINC Database Search


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MMsINC code: MMs02652653

Type: Neutral
Formula: C₁₃H₁₃N₄S+

SMILES:

s1c2c([n+](c1)Cc1cnc(nc1N)C)cccc2

InChI:

InChI=1/C13H13N4S/c1-9-15-6-10(13(14)16-9)7-17-8-18-12-5-3-2-4-11(12)17/h2-6,8H,7H2,1H3,(H2,14,15,16)/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.9779 kcal/mol

Physical Properties
Molecular Weight: 257.341 g/mol	logS: -2.6348	SlogP: 2.18412	Reactive groups: 0

Topological Properties
Globularity: 0.130221	Sterimol/B1: 2.51392	Sterimol/B2: 2.78529	Sterimol/B3: 4.5665
Sterimol/B4: 6.38091	Sterimol/L: 13.0196

Surface and Volume Properties
Accessible surface: 457.208	Positive charged surface: 284.795	Negative charged surface: 172.413	Volume: 238.625
Hydrophobic surface: 340.974	Hydrophilic surface: 116.234

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