MMsINC Database Search


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MMsINC code: MMs00918002

Type: Neutral
Formula: C₁₉H₁₇N₄S+

SMILES:

S(C)c1ccc(cc1)-c1[nH+]c2n(C=CN=C2)c1Nc1ccccc1

InChI:

InChI=1/C19H16N4S/c1-24-16-9-7-14(8-10-16)18-19(21-15-5-3-2-4-6-15)23-12-11-20-13-17(23)22-18/h2-13,21H,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.8633 kcal/mol

Physical Properties
Molecular Weight: 333.439 g/mol	logS: -5.32774	SlogP: 4.2954	Reactive groups: 0

Topological Properties
Globularity: 0.0631638	Sterimol/B1: 3.2283	Sterimol/B2: 3.8371	Sterimol/B3: 4.117
Sterimol/B4: 8.18988	Sterimol/L: 15.0775

Surface and Volume Properties
Accessible surface: 587.237	Positive charged surface: 373.081	Negative charged surface: 214.156	Volume: 326.875
Hydrophobic surface: 443.263	Hydrophilic surface: 143.974

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

MMs00918003
CHEMDIV-ZINC03896538