MMsINC Database Search


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MMsINC code: MMs02456698

Type: Neutral
Formula: C₁₃H₁₀N₂O₂

SMILES:

O=C(N=[N+]([O-])c1ccccc1)c1ccccc1

InChI:

InChI=1/C13H10N2O2/c16-13(11-7-3-1-4-8-11)14-15(17)12-9-5-2-6-10-12/h1-10H/b15-14-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.3415 kcal/mol

Physical Properties
Molecular Weight: 226.235 g/mol	logS: -3.94232	SlogP: 3.121	Reactive groups: 0

Topological Properties
Globularity: 4.20257e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.10349	Sterimol/B3: 3.2818
Sterimol/B4: 5.28615	Sterimol/L: 14.4061

Surface and Volume Properties
Accessible surface: 439.783	Positive charged surface: 195.171	Negative charged surface: 244.612	Volume: 215.375
Hydrophobic surface: 373.296	Hydrophilic surface: 66.487

Pharmacophoric Properties
Hydrogen bond donors: 0	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.