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MMsINC code: MMs00564285

Type: Ionized
Formula: C₁₃H₁₀N₃O₃-

SMILES:

o1c2c(ncnc2NCCC(=O)[O-])c2c1cccc2

InChI:

InChI=1/C13H11N3O3/c17-10(18)5-6-14-13-12-11(15-7-16-13)8-3-1-2-4-9(8)19-12/h1-4,7H,5-6H2,(H,17,18)(H,14,15,16)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=17.2568 kcal/mol

Physical Properties
Molecular Weight: 256.241 g/mol	logS: -3.79448	SlogP: 0.9279	Reactive groups: 0

Topological Properties
Globularity: 0.00815739	Sterimol/B1: 2.37241	Sterimol/B2: 2.37391	Sterimol/B3: 4.16556
Sterimol/B4: 5.69093	Sterimol/L: 15.7784

Surface and Volume Properties
Accessible surface: 470.708	Positive charged surface: 283.987	Negative charged surface: 181.186	Volume: 229
Hydrophobic surface: 275.512	Hydrophilic surface: 195.196

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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

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Parent related molecule:

MMs00564284
CHEMBLOCK-ZINC04624167