MMsINC Database Search


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MMsINC code: MMs00021427

Type: Neutral
Formula: C₁₀H₇NO₃

SMILES:

Oc1c2c(cccc2)c([N+](=O)[O-])cc1

InChI:

InChI=1/C10H7NO3/c12-10-6-5-9(11(13)14)7-3-1-2-4-8(7)10/h1-6,12H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.312 kcal/mol

Physical Properties
Molecular Weight: 189.17 g/mol	logS: -3.69104	SlogP: 2.4536	Reactive groups: 0

Topological Properties
Globularity: 0.0161531	Sterimol/B1: 2.415	Sterimol/B2: 2.44994	Sterimol/B3: 3.12977
Sterimol/B4: 6.47154	Sterimol/L: 10.2285

Surface and Volume Properties
Accessible surface: 355.811	Positive charged surface: 151.86	Negative charged surface: 193.57	Volume: 164
Hydrophobic surface: 235.353	Hydrophilic surface: 120.458

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.