MMsINC Database Search


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MMsINC code: MMs01121564

Type: Tautomer
Formula: C₁₈H₁₅N₃S

SMILES:

s1cccc1-c1nc2n(C=CC=C2)c1NCc1ccccc1

InChI:

InChI=1/C18H15N3S/c1-2-7-14(8-3-1)13-19-18-17(15-9-6-12-22-15)20-16-10-4-5-11-21(16)18/h1-12,19H,13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=148.275 kcal/mol

Physical Properties
Molecular Weight: 305.405 g/mol	logS: -4.50907	SlogP: 4.9876	Reactive groups: 0

Topological Properties
Globularity: 0.0853473	Sterimol/B1: 3.59741	Sterimol/B2: 3.75475	Sterimol/B3: 6.63048
Sterimol/B4: 6.68782	Sterimol/L: 13.9635

Surface and Volume Properties
Accessible surface: 552.742	Positive charged surface: 272.66	Negative charged surface: 280.082	Volume: 293.5
Hydrophobic surface: 524.151	Hydrophilic surface: 28.591

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: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs01121563
COMGENEX-ZINC00319578