MMsINC Database Search


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MMsINC code: MMs02349114

Type: Tautomer
Formula: C₉H₁₃N₅S

SMILES:

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

InChI:

InChI=1/C9H13N5S/c1-14(2)3-4-15-9-7-8(11-5-10-7)12-6-13-9/h5-6H,3-4H2,1-2H3,(H,10,11,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.7223 kcal/mol

Physical Properties
Molecular Weight: 223.304 g/mol	logS: -2.70249	SlogP: 1.0066	Reactive groups: 0

Topological Properties
Globularity: 0.0315355	Sterimol/B1: 2.34646	Sterimol/B2: 3.10741	Sterimol/B3: 3.6752
Sterimol/B4: 5.31337	Sterimol/L: 14.4696

Surface and Volume Properties
Accessible surface: 441.465	Positive charged surface: 370.394	Negative charged surface: 71.0715	Volume: 208.875
Hydrophobic surface: 290.785	Hydrophilic surface: 150.68

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:

MMs02349112
NCID-ZINC01725273