MMsINC Database Search


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MMsINC code: MMs00134807

Type: Tautomer
Formula: C₁₅H₁₇N₃S

SMILES:

s1cccc1CNc1nc2c(n1CCC)cccc2

InChI:

InChI=1/C15H17N3S/c1-2-9-18-14-8-4-3-7-13(14)17-15(18)16-11-12-6-5-10-19-12/h3-8,10H,2,9,11H2,1H3,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.8207 kcal/mol

Physical Properties
Molecular Weight: 271.388 g/mol	logS: -4.20034	SlogP: 4.6527	Reactive groups: 0

Topological Properties
Globularity: 0.0553342	Sterimol/B1: 2.06431	Sterimol/B2: 3.10409	Sterimol/B3: 4.05935
Sterimol/B4: 9.03263	Sterimol/L: 15.4972

Surface and Volume Properties
Accessible surface: 528.836	Positive charged surface: 306.103	Negative charged surface: 222.733	Volume: 271.375
Hydrophobic surface: 467.739	Hydrophilic surface: 61.097

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:

MMs00134806
ASINEX-ZINC00436066