MMsINC Database Search


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MMsINC code: MMs02657178

Type: Neutral
Formula: C₁₂H₉NO₃

SMILES:

Oc1ccccc1-c1ccccc1[N+](=O)[O-]

InChI:

InChI=1/C12H9NO3/c14-12-8-4-2-6-10(12)9-5-1-3-7-11(9)13(15)16/h1-8,14H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.1406 kcal/mol

Physical Properties
Molecular Weight: 215.208 g/mol	logS: -4.23954	SlogP: 2.9674	Reactive groups: 0

Topological Properties
Globularity: 0.151955	Sterimol/B1: 2.352	Sterimol/B2: 3.238	Sterimol/B3: 3.71072
Sterimol/B4: 6.19426	Sterimol/L: 12.1508

Surface and Volume Properties
Accessible surface: 396.081	Positive charged surface: 196.678	Negative charged surface: 198.018	Volume: 196.5
Hydrophobic surface: 297.791	Hydrophilic surface: 98.29

Pharmacophoric Properties
Hydrogen bond donors: 1	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

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Ions/Tautomers related molecules: no related molecules available.