MMsINC Database Search


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MMsINC code: MMs00493108

Type: Tautomer
Formula: C₁₁H₈N₂O₃

SMILES:

o1c(ccc1[N+](=O)[O-])\C=N/c1ccccc1

InChI:

InChI=1/C11H8N2O3/c14-13(15)11-7-6-10(16-11)8-12-9-4-2-1-3-5-9/h1-8H/b12-8-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.6376 kcal/mol

Physical Properties
Molecular Weight: 216.196 g/mol	logS: -4.16268	SlogP: 2.9384	Reactive groups: 0

Topological Properties
Globularity: 0.174118	Sterimol/B1: 3.42163	Sterimol/B2: 3.46657	Sterimol/B3: 4.35231
Sterimol/B4: 5.55123	Sterimol/L: 10.2968

Surface and Volume Properties
Accessible surface: 387.291	Positive charged surface: 204.673	Negative charged surface: 182.618	Volume: 191.625
Hydrophobic surface: 268.629	Hydrophilic surface: 118.662

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	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:

MMs00493107
CHEMBLOCK-ZINC00064435