MMsINC Database Search


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MMsINC code: MMs01075670

Type: Neutral
Formula: C₁₄H₁₀N₂O₂

SMILES:

O=[N+]([O-])c1ccc(cc1)-c1[nH]c2c(c1)cccc2

InChI:

InChI=1/C14H10N2O2/c17-16(18)12-7-5-10(6-8-12)14-9-11-3-1-2-4-13(11)15-14/h1-9,15H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.0299 kcal/mol

Physical Properties
Molecular Weight: 238.246 g/mol	logS: -4.86019	SlogP: 3.7431	Reactive groups: 0

Topological Properties
Globularity: 3.58349e-07	Sterimol/B1: 2.09712	Sterimol/B2: 2.10382	Sterimol/B3: 3.28138
Sterimol/B4: 4.63321	Sterimol/L: 15.1456

Surface and Volume Properties
Accessible surface: 447.262	Positive charged surface: 183.476	Negative charged surface: 257.943	Volume: 220.75
Hydrophobic surface: 342.782	Hydrophilic surface: 104.48

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	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.