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MMsINC code: MMs02285290

Type: Ionized
Formula: C₁₄H₁₅N₂O₃+

SMILES:

Oc1c(cccc1[N+](=O)[O-])C[NH2+]Cc1ccccc1

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/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.3791 kcal/mol

Physical Properties
Molecular Weight: 259.285 g/mol	logS: -3.29717	SlogP: 2.0968	Reactive groups: 0

Topological Properties
Globularity: 0.0673623	Sterimol/B1: 2.94531	Sterimol/B2: 3.96803	Sterimol/B3: 3.97779
Sterimol/B4: 5.28272	Sterimol/L: 14.1925

Surface and Volume Properties
Accessible surface: 488.309	Positive charged surface: 271.585	Negative charged surface: 216.725	Volume: 246.625
Hydrophobic surface: 372.622	Hydrophilic surface: 115.687

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
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

search links for this molecule:

Parent related molecule:

MMs02285289
NCID-ZINC01644062