MMsINC Database Search


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MMsINC code: MMs02327186

Type: Ionized
Formula: C₁₁H₈N₃O₃-

SMILES:

O=C(NCC(=O)[O-])c1nc2c(nc1)cccc2

InChI:

InChI=1/C11H9N3O3/c15-10(16)6-13-11(17)9-5-12-7-3-1-2-4-8(7)14-9/h1-5H,6H2,(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)=70.5752 kcal/mol

Physical Properties
Molecular Weight: 230.203 g/mol	logS: -1.23942	SlogP: -0.8905	Reactive groups: 0

Topological Properties
Globularity: 0.00605789	Sterimol/B1: 2.37313	Sterimol/B2: 2.37416	Sterimol/B3: 3.59835
Sterimol/B4: 5.32567	Sterimol/L: 14.3343

Surface and Volume Properties
Accessible surface: 428.28	Positive charged surface: 233.372	Negative charged surface: 194.908	Volume: 201.875
Hydrophobic surface: 242.8	Hydrophilic surface: 185.48

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs02327185
NCID-ZINC01696420