MMsINC Database Search


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MMsINC code: MMs02325522

Type: Neutral
Formula: C₈H₅NO₃

SMILES:

O=C1c2c(N(O)C1=O)cccc2

InChI:

InChI=1/C8H5NO3/c10-7-5-3-1-2-4-6(5)9(12)8(7)11/h1-4,12H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.2315 kcal/mol

Physical Properties
Molecular Weight: 163.132 g/mol	logS: -1.84411	SlogP: 0.6051	Reactive groups: 0

Topological Properties
Globularity: 2.0073e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.099	Sterimol/B3: 4.24252
Sterimol/B4: 4.34091	Sterimol/L: 10.1321

Surface and Volume Properties
Accessible surface: 322.327	Positive charged surface: 152.7	Negative charged surface: 169.627	Volume: 138.25
Hydrophobic surface: 172.353	Hydrophilic surface: 149.974

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.