MMsINC Database Search


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MMsINC code: MMs02324588

Type: Ionized
Formula: C₁₀H₁₀N₃O₄-

SMILES:

O=C(NNC(=O)CCC(=O)[O-])c1cccnc1

InChI:

InChI=1/C10H11N3O4/c14-8(3-4-9(15)16)12-13-10(17)7-2-1-5-11-6-7/h1-2,5-6H,3-4H2,(H,12,14)(H,13,17)(H,15,16)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.4347 kcal/mol

Physical Properties
Molecular Weight: 236.207 g/mol	logS: -0.57749	SlogP: -1.6273	Reactive groups: 0

Topological Properties
Globularity: 0.0125992	Sterimol/B1: 2.40293	Sterimol/B2: 2.79998	Sterimol/B3: 3.32314
Sterimol/B4: 4.02495	Sterimol/L: 16.381

Surface and Volume Properties
Accessible surface: 448.207	Positive charged surface: 263.294	Negative charged surface: 184.913	Volume: 207.625
Hydrophobic surface: 229.403	Hydrophilic surface: 218.804

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:

MMs02324587
NCID-ZINC01692987