MMsINC Database Search


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MMsINC code: MMs00309517

Type: Ionized
Formula: C₈H₈N₅O₄-

SMILES:

O=C1NC(=O)N(c2nc(n(c12)CC(=O)[O-])N)C

InChI:

InChI=1/C8H9N5O4/c1-12-5-4(6(16)11-8(12)17)13(2-3(14)15)7(9)10-5/h2H2,1H3,(H2,9,10)(H,14,15)(H,11,16,17)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-50.6287 kcal/mol

Physical Properties
Molecular Weight: 238.183 g/mol	logS: -1.37323	SlogP: -2.2188	Reactive groups: 0

Topological Properties
Globularity: 0.0397785	Sterimol/B1: 2.80398	Sterimol/B2: 2.98165	Sterimol/B3: 3.23447
Sterimol/B4: 6.30972	Sterimol/L: 11.7292

Surface and Volume Properties
Accessible surface: 392.271	Positive charged surface: 238.113	Negative charged surface: 154.158	Volume: 186
Hydrophobic surface: 110.093	Hydrophilic surface: 282.178

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 2	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:

MMs00309516
ASINEX-ZINC04133952