MMsINC Database Search


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MMsINC code: MMs01003186

Type: Tautomer
Formula: C₁₈H₁₆N₄S

SMILES:

s1cccc1-c1nc2n(C=CC=N2)c1Nc1cccc(C)c1C

InChI:

InChI=1/C18H16N4S/c1-12-6-3-7-14(13(12)2)20-17-16(15-8-4-11-23-15)21-18-19-9-5-10-22(17)18/h3-11,20H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.955 kcal/mol

Physical Properties
Molecular Weight: 320.42 g/mol	logS: -5.6468	SlogP: 5.15864	Reactive groups: 0

Topological Properties
Globularity: 0.155938	Sterimol/B1: 3.93758	Sterimol/B2: 4.53133	Sterimol/B3: 5.86945
Sterimol/B4: 7.15595	Sterimol/L: 13.0535

Surface and Volume Properties
Accessible surface: 544.249	Positive charged surface: 309.988	Negative charged surface: 234.262	Volume: 307.625
Hydrophobic surface: 460.522	Hydrophilic surface: 83.727

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 1

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Parent related molecule:

MMs01003185
CHEMDIV-ZINC06729151