MMsINC Database Search


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MMsINC code: MMs00090097

Type: Tautomer
Formula: C₁₄H₁₅N₃S

SMILES:

s1cccc1CNc1nc2c(n1CC)cccc2

InChI:

InChI=1/C14H15N3S/c1-2-17-13-8-4-3-7-12(13)16-14(17)15-10-11-6-5-9-18-11/h3-9H,2,10H2,1H3,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.9705 kcal/mol

Physical Properties
Molecular Weight: 257.361 g/mol	logS: -3.99857	SlogP: 4.2626	Reactive groups: 0

Topological Properties
Globularity: 0.0516338	Sterimol/B1: 2.53385	Sterimol/B2: 2.66286	Sterimol/B3: 4.51742
Sterimol/B4: 7.50493	Sterimol/L: 15.4979

Surface and Volume Properties
Accessible surface: 500.333	Positive charged surface: 283.75	Negative charged surface: 216.582	Volume: 253.25
Hydrophobic surface: 437.156	Hydrophilic surface: 63.177

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:

MMs00090096
ASINEX-ZINC00196192