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MMsINC code: MMs02285289

Type: Neutral
Formula: C₁₄H₁₄N₂O₃

SMILES:

Oc1c(cccc1[N+](=O)[O-])CNCc1ccccc1

InChI:

InChI=1/C14H14N2O3/c17-14-12(7-4-8-13(14)16(18)19)10-15-9-11-5-2-1-3-6-11/h1-8,15,17H,9-10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.7917 kcal/mol

Physical Properties
Molecular Weight: 258.277 g/mol	logS: -3.32156	SlogP: 3.123	Reactive groups: 0

Topological Properties
Globularity: 0.107126	Sterimol/B1: 2.11219	Sterimol/B2: 4.26135	Sterimol/B3: 4.80057
Sterimol/B4: 4.84853	Sterimol/L: 14.4762

Surface and Volume Properties
Accessible surface: 492.842	Positive charged surface: 265.764	Negative charged surface: 227.078	Volume: 243.875
Hydrophobic surface: 360.801	Hydrophilic surface: 132.041

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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

MMs02285290
NCID-ZINC01644062