MMsINC Database Search


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MMsINC code: MMs03545752

Type: Neutral
Formula: C₁₂H₉NO₃

SMILES:

Oc1c(cccc1[N+](=O)[O-])-c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.4341 kcal/mol

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

Topological Properties
Globularity: 0.0558149	Sterimol/B1: 2.7292	Sterimol/B2: 2.82861	Sterimol/B3: 4.06794
Sterimol/B4: 4.63291	Sterimol/L: 12.9612

Surface and Volume Properties
Accessible surface: 403.375	Positive charged surface: 180.577	Negative charged surface: 218.012	Volume: 194.875
Hydrophobic surface: 298.032	Hydrophilic surface: 105.343

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.