MMsINC Database Search


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MMsINC code: MMs02311040

Type: Neutral
Formula: C₁₀H₇NO₃

SMILES:

Oc1c2c(ccc1)c([N+](=O)[O-])ccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.9321 kcal/mol

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

Topological Properties
Globularity: 0.0152193	Sterimol/B1: 2.28105	Sterimol/B2: 2.4796	Sterimol/B3: 2.61954
Sterimol/B4: 6.50403	Sterimol/L: 10.447

Surface and Volume Properties
Accessible surface: 350.592	Positive charged surface: 152.733	Negative charged surface: 187.84	Volume: 163.75
Hydrophobic surface: 230.408	Hydrophilic surface: 120.184

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.