MMsINC Database Search


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MMsINC code: MMs02243627

Type: Neutral
Formula: C₁₀H₁₀N₂O₅

SMILES:

Oc1ccccc1C(=O)\C=C(/NO)\C(=O)NO

InChI:

InChI=1/C10H10N2O5/c13-8-4-2-1-3-6(8)9(14)5-7(11-16)10(15)12-17/h1-5,11,13,16-17H,(H,12,15)/b7-5-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=136.285 kcal/mol

Physical Properties
Molecular Weight: 238.199 g/mol	logS: -1.47591	SlogP: -0.057	Reactive groups: 1

Topological Properties
Globularity: 0.025944	Sterimol/B1: 2.39564	Sterimol/B2: 2.48054	Sterimol/B3: 3.11573
Sterimol/B4: 5.98522	Sterimol/L: 14.5499

Surface and Volume Properties
Accessible surface: 434.416	Positive charged surface: 247.955	Negative charged surface: 186.46	Volume: 201.75
Hydrophobic surface: 183.672	Hydrophilic surface: 250.744

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 5	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

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Ions/Tautomers related molecules: no related molecules available.