MMsINC Database Search


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MMsINC code: MMs01965620

Type: Tautomer
Formula: C₁₈H₂₀N₆S

SMILES:

s1cccc1CCN1CNC(=NC1)Nc1nc(c2c(n1)cccc2)C

InChI:

InChI=1/C18H20N6S/c1-13-15-6-2-3-7-16(15)22-18(21-13)23-17-19-11-24(12-20-17)9-8-14-5-4-10-25-14/h2-7,10H,8-9,11-12H2,1H3,(H2,19,20,21,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=7.74076 kcal/mol

Physical Properties
Molecular Weight: 352.466 g/mol	logS: -4.2814	SlogP: 2.83049	Reactive groups: 0

Topological Properties
Globularity: 0.018948	Sterimol/B1: 3.26431	Sterimol/B2: 3.43082	Sterimol/B3: 3.98229
Sterimol/B4: 6.96801	Sterimol/L: 18.9071

Surface and Volume Properties
Accessible surface: 618.847	Positive charged surface: 396.979	Negative charged surface: 216.557	Volume: 334.25
Hydrophobic surface: 501.34	Hydrophilic surface: 117.507

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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:

MMs01965619
IBS-ZINC06670217