MMsINC Database Search


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MMsINC code: MMs01872018

Type: Ionized
Formula: C₁₃H₉N₂O₃-

SMILES:

O=C([O-])c1ccccc1N(N=O)c1ccccc1

InChI:

InChI=1/C13H10N2O3/c16-13(17)11-8-4-5-9-12(11)15(14-18)10-6-2-1-3-7-10/h1-9H,(H,16,17)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.7047 kcal/mol

Physical Properties
Molecular Weight: 241.226 g/mol	logS: -3.6684	SlogP: 1.8696	Reactive groups: 0

Topological Properties
Globularity: 0.180442	Sterimol/B1: 3.03052	Sterimol/B2: 3.27961	Sterimol/B3: 4.35649
Sterimol/B4: 5.2531	Sterimol/L: 12.2652

Surface and Volume Properties
Accessible surface: 435.325	Positive charged surface: 184.652	Negative charged surface: 250.673	Volume: 221.5
Hydrophobic surface: 362.37	Hydrophilic surface: 72.955

Pharmacophoric Properties
Hydrogen bond donors: 0	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

search links for this molecule:

Parent related molecule:

MMs01872017
IBS-ZINC03882953