MMsINC Database Search


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MMsINC code: MMs00890102

Type: Neutral
Formula: C₁₉H₁₅N₄S+

SMILES:

s1cccc1C1n2c3c([nH+]c2NC(=C1)c1cccnc1)cccc3

InChI:

InChI=1/C19H14N4S/c1-2-7-16-14(6-1)21-19-22-15(13-5-3-9-20-12-13)11-17(23(16)19)18-8-4-10-24-18/h1-12,17H,(H,21,22)/p+1/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=6.16471 kcal/mol

Physical Properties
Molecular Weight: 331.423 g/mol	logS: -4.87694	SlogP: 4.0634	Reactive groups: 0

Topological Properties
Globularity: 0.0746968	Sterimol/B1: 2.95546	Sterimol/B2: 3.42355	Sterimol/B3: 3.93711
Sterimol/B4: 8.81467	Sterimol/L: 15.6092

Surface and Volume Properties
Accessible surface: 554.928	Positive charged surface: 346.233	Negative charged surface: 208.695	Volume: 311.875
Hydrophobic surface: 465.254	Hydrophilic surface: 89.674

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 3
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

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Ions/Tautomers related molecules

MMs00890103
CHEMDIV-ZINC02914648