MMsINC Database Search


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MMsINC code: MMs03915156

Type: Ionized
Formula: C₈H₁₀N₃O₄-

SMILES:

O(NC(Cc1nc[nH]c1)C(=O)[O-])C(=O)C

InChI:

InChI=1/C8H11N3O4/c1-5(12)15-11-7(8(13)14)2-6-3-9-4-10-6/h3-4,7,11H,2H2,1H3,(H,9,10)(H,13,14)/p-1/t7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.6505 kcal/mol

Physical Properties
Molecular Weight: 212.185 g/mol	logS: -0.54616	SlogP: -1.86163	Reactive groups: 0

Topological Properties
Globularity: 0.100137	Sterimol/B1: 2.6362	Sterimol/B2: 3.11953	Sterimol/B3: 3.42978
Sterimol/B4: 6.70654	Sterimol/L: 11.4257

Surface and Volume Properties
Accessible surface: 409.002	Positive charged surface: 247.741	Negative charged surface: 161.261	Volume: 183.5
Hydrophobic surface: 216.157	Hydrophilic surface: 192.845

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:

MMs03915155
SIAL-ZINC03122038