MMsINC Database Search


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MMsINC code: MMs02346631

Type: Tautomer
Formula: C₁₁H₁₇N₅S

SMILES:

S(CCN(CC)CC)c1ncnc2[nH]cnc12

InChI:

InChI=1/C11H17N5S/c1-3-16(4-2)5-6-17-11-9-10(13-7-12-9)14-8-15-11/h7-8H,3-6H2,1-2H3,(H,12,13,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.7971 kcal/mol

Physical Properties
Molecular Weight: 251.358 g/mol	logS: -3.35691	SlogP: 1.7868	Reactive groups: 0

Topological Properties
Globularity: 0.0497348	Sterimol/B1: 2.11099	Sterimol/B2: 2.44255	Sterimol/B3: 4.4029
Sterimol/B4: 6.35272	Sterimol/L: 14.5783

Surface and Volume Properties
Accessible surface: 498.283	Positive charged surface: 385.375	Negative charged surface: 112.908	Volume: 244.75
Hydrophobic surface: 305.058	Hydrophilic surface: 193.225

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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:

MMs02346629
NCID-ZINC01722080