MMsINC Database Search


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MMsINC code: MMs00917969

Type: Neutral
Formula: C₁₇H₁₅N₄S+

SMILES:

s1cccc1-c1[nH+]c2n(C=CN=C2)c1Nc1ccc(cc1)C

InChI:

InChI=1/C17H14N4S/c1-12-4-6-13(7-5-12)19-17-16(14-3-2-10-22-14)20-15-11-18-8-9-21(15)17/h2-11,19H,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.4134 kcal/mol

Physical Properties
Molecular Weight: 307.401 g/mol	logS: -4.40281	SlogP: 3.94342	Reactive groups: 0

Topological Properties
Globularity: 0.062731	Sterimol/B1: 2.90787	Sterimol/B2: 4.11698	Sterimol/B3: 4.90845
Sterimol/B4: 7.24703	Sterimol/L: 15.2439

Surface and Volume Properties
Accessible surface: 546.444	Positive charged surface: 347.755	Negative charged surface: 198.689	Volume: 294
Hydrophobic surface: 443.157	Hydrophilic surface: 103.287

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

MMs00917970
CHEMDIV-ZINC03896512