MMsINC Database Search


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MMsINC code: MMs00488689

Type: Neutral
Formula: C₁₄H₁₁NO₂

SMILES:

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

InChI:

InChI=1/C14H11NO2/c16-15(17)11-14(12-7-3-1-4-8-12)13-9-5-2-6-10-13/h1-11H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.3333 kcal/mol

Physical Properties
Molecular Weight: 225.247 g/mol	logS: -4.16921	SlogP: 3.16979	Reactive groups: 1

Topological Properties
Globularity: 0.197718	Sterimol/B1: 2.78443	Sterimol/B2: 3.36288	Sterimol/B3: 3.84166
Sterimol/B4: 6.75135	Sterimol/L: 12.1489

Surface and Volume Properties
Accessible surface: 433.649	Positive charged surface: 219.998	Negative charged surface: 213.651	Volume: 219.75
Hydrophobic surface: 366.891	Hydrophilic surface: 66.758

Pharmacophoric Properties
Hydrogen bond donors: 0	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.