MMsINC Database Search


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MMsINC code: MMs00768885

Type: Neutral
Formula: C₁₇H₁₆N₅S+

SMILES:

s1cc(nc1Nc1ncccc1)-c1n2c([nH+]c1C)C=C(C=C2)C

InChI:

InChI=1/C17H15N5S/c1-11-6-8-22-15(9-11)19-12(2)16(22)13-10-23-17(20-13)21-14-5-3-4-7-18-14/h3-10H,1-2H3,(H,18,20,21)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.7797 kcal/mol

Physical Properties
Molecular Weight: 322.416 g/mol	logS: -3.74391	SlogP: 3.76032	Reactive groups: 0

Topological Properties
Globularity: 0.0203877	Sterimol/B1: 2.40788	Sterimol/B2: 2.92338	Sterimol/B3: 4.05711
Sterimol/B4: 7.20373	Sterimol/L: 18.2802

Surface and Volume Properties
Accessible surface: 575.902	Positive charged surface: 374.129	Negative charged surface: 201.774	Volume: 306
Hydrophobic surface: 472.027	Hydrophilic surface: 103.875

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

MMs00768886
CHEMBRIDGE-ZINC04370167