MMsINC Database Search


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MMsINC code: MMs00092518

Type: Tautomer
Formula: C₁₄H₁₃N₃S

SMILES:

S(Cc1ccc(cc1)C)c1[nH]c2cccnc2n1

InChI:

InChI=1/C14H13N3S/c1-10-4-6-11(7-5-10)9-18-14-16-12-3-2-8-15-13(12)17-14/h2-8H,9H2,1H3,(H,15,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.9076 kcal/mol

Physical Properties
Molecular Weight: 255.345 g/mol	logS: -5.64846	SlogP: 3.82502	Reactive groups: 0

Topological Properties
Globularity: 0.0436328	Sterimol/B1: 3.59499	Sterimol/B2: 3.61138	Sterimol/B3: 3.63111
Sterimol/B4: 3.84612	Sterimol/L: 17.2073

Surface and Volume Properties
Accessible surface: 495.449	Positive charged surface: 296.265	Negative charged surface: 199.184	Volume: 246.875
Hydrophobic surface: 383.648	Hydrophilic surface: 111.801

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:

MMs00092517
ASINEX-ZINC00207951