MMsINC Database Search


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MMsINC code: MMs00890100

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=6.53501 kcal/mol

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

Topological Properties
Globularity: 0.111998	Sterimol/B1: 3.04117	Sterimol/B2: 3.8959	Sterimol/B3: 4.25701
Sterimol/B4: 8.70389	Sterimol/L: 15.6643

Surface and Volume Properties
Accessible surface: 555.347	Positive charged surface: 346.297	Negative charged surface: 209.05	Volume: 312.25
Hydrophobic surface: 465.537	Hydrophilic surface: 89.81

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

MMs00890101
CHEMDIV-ZINC02914643