MMsINC Database Search


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MMsINC code: MMs00086026

Type: Tautomer
Formula: C₁₆H₁₄N₄S

SMILES:

S(Cc1nc2n(c1)C=CC=C2C)c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C16H14N4S/c1-11-5-4-8-20-9-12(17-15(11)20)10-21-16-18-13-6-2-3-7-14(13)19-16/h2-9H,10H2,1H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.9497 kcal/mol

Physical Properties
Molecular Weight: 294.382 g/mol	logS: -4.59633	SlogP: 4.2057	Reactive groups: 0

Topological Properties
Globularity: 0.046839	Sterimol/B1: 1.969	Sterimol/B2: 3.9488	Sterimol/B3: 3.95236
Sterimol/B4: 6.82179	Sterimol/L: 17.8938

Surface and Volume Properties
Accessible surface: 550.239	Positive charged surface: 312.109	Negative charged surface: 238.13	Volume: 279.625
Hydrophobic surface: 430.721	Hydrophilic surface: 119.518

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
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

search links for this molecule:

Parent related molecule:

MMs00086025
ASINEX-ZINC00180456