MMsINC Database Search


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MMsINC code: MMs00890101

Type: Tautomer
Formula: C₁₉H₁₄N₄S

SMILES:

s1cccc1C1n2c3c(nc2NC(=C1)c1cccnc1)cccc3

InChI:

InChI=1/C19H14N4S/c1-2-7-16-14(6-1)21-19-22-15(13-5-3-9-20-12-13)11-17(23(16)19)18-8-4-10-24-18/h1-12,17H,(H,21,22)/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.3994 kcal/mol

Physical Properties
Molecular Weight: 330.415 g/mol	logS: -4.90133	SlogP: 4.6443	Reactive groups: 0

Topological Properties
Globularity: 0.0842937	Sterimol/B1: 2.9881	Sterimol/B2: 3.21155	Sterimol/B3: 4.31301
Sterimol/B4: 8.61221	Sterimol/L: 15.6154

Surface and Volume Properties
Accessible surface: 552.947	Positive charged surface: 311.046	Negative charged surface: 241.901	Volume: 307.75
Hydrophobic surface: 477.568	Hydrophilic surface: 75.379

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

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 0

search links for this molecule:

Parent related molecule:

MMs00890100
CHEMDIV-ZINC02914643