MMsINC Database Search


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MMsINC code: MMs03929937

Type: Ionized
Formula: C₉H₉N₄O₂S-

SMILES:

S(C(CC)C(=O)[O-])c1ncnc2[nH]cnc12

InChI:

InChI=1/C9H10N4O2S/c1-2-5(9(14)15)16-8-6-7(11-3-10-6)12-4-13-8/h3-5H,2H2,1H3,(H,14,15)(H,10,11,12,13)/p-1/t5-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.9948 kcal/mol

Physical Properties
Molecular Weight: 237.263 g/mol	logS: -3.58987	SlogP: -0.0265	Reactive groups: 0

Topological Properties
Globularity: 0.0894904	Sterimol/B1: 2.46983	Sterimol/B2: 4.18271	Sterimol/B3: 4.76713
Sterimol/B4: 4.88738	Sterimol/L: 12.8033

Surface and Volume Properties
Accessible surface: 422.112	Positive charged surface: 270.153	Negative charged surface: 151.959	Volume: 202.75
Hydrophobic surface: 196.063	Hydrophilic surface: 226.049

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 2	Basic groups: 0
Chiral centers: 1

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:

MMs03929936
SIAL-ZINC05349664