MMsINC Database Search


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MMsINC code: MMs03386748

Type: Ionized
Formula: C₇H₆N₅O₃-

SMILES:

O=C1NC(=Nc2[nH]cnc12)NCC(=O)[O-]

InChI:

InChI=1/C7H7N5O3/c13-3(14)1-8-7-11-5-4(6(15)12-7)9-2-10-5/h2H,1H2,(H,13,14)(H3,8,9,10,11,12,15)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=6.33359 kcal/mol

Physical Properties
Molecular Weight: 208.157 g/mol	logS: -1.35736	SlogP: -2.5199	Reactive groups: 0

Topological Properties
Globularity: 0.009704	Sterimol/B1: 2.38139	Sterimol/B2: 2.38141	Sterimol/B3: 2.96707
Sterimol/B4: 5.5812	Sterimol/L: 13.0679

Surface and Volume Properties
Accessible surface: 375.501	Positive charged surface: 225.924	Negative charged surface: 149.577	Volume: 165.375
Hydrophobic surface: 126.681	Hydrophilic surface: 248.82

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	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:

MMs03386747
PUBCHEM-ZINC05790514