MMsINC Database Search


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MMsINC code: MMs02235334

Type: Neutral
Formula: C₁₃H₁₀N₂O₃

SMILES:

Oc1ccccc1\N=C\c1cc([N+](=O)[O-])ccc1

InChI:

InChI=1/C13H10N2O3/c16-13-7-2-1-6-12(13)14-9-10-4-3-5-11(8-10)15(17)18/h1-9,16H/b14-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.0142 kcal/mol

Physical Properties
Molecular Weight: 242.234 g/mol	logS: -3.7379	SlogP: 3.051	Reactive groups: 0

Topological Properties
Globularity: 0.0326778	Sterimol/B1: 2.13859	Sterimol/B2: 2.87749	Sterimol/B3: 3.58389
Sterimol/B4: 5.62475	Sterimol/L: 15.2265

Surface and Volume Properties
Accessible surface: 459.889	Positive charged surface: 225.167	Negative charged surface: 234.721	Volume: 221.5
Hydrophobic surface: 316.595	Hydrophilic surface: 143.294

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