MMsINC Database Search


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MMsINC code: MMs00852261

Type: Tautomer
Formula: C₁₉H₁₇N₃S

SMILES:

s1cc(cc1)-c1nc2n(C=C(C=C2)C)c1Nc1ccc(cc1)C

InChI:

InChI=1/C19H17N3S/c1-13-3-6-16(7-4-13)20-19-18(15-9-10-23-12-15)21-17-8-5-14(2)11-22(17)19/h3-12,20H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.5542 kcal/mol

Physical Properties
Molecular Weight: 319.432 g/mol	logS: -5.0871	SlogP: 5.55122	Reactive groups: 0

Topological Properties
Globularity: 0.129781	Sterimol/B1: 2.70702	Sterimol/B2: 4.96785	Sterimol/B3: 4.97416
Sterimol/B4: 8.99375	Sterimol/L: 13.2187

Surface and Volume Properties
Accessible surface: 572.649	Positive charged surface: 296.358	Negative charged surface: 272.102	Volume: 312.75
Hydrophobic surface: 538.337	Hydrophilic surface: 34.312

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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

search links for this molecule:

Parent related molecule:

MMs00852260
CHEMDIV-ZINC00427511