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MMsINC code: MMs00333319

Type: Neutral
Formula: C₁₃H₁₂N₂O₄

SMILES:

OC(=O)C1Nc2c(cc([N+](=O)[O-])cc2)C2C1CC=C2

InChI:

InChI=1/C13H12N2O4/c16-13(17)12-9-3-1-2-8(9)10-6-7(15(18)19)4-5-11(10)14-12/h1-2,4-6,8-9,12,14H,3H2,(H,16,17)/t8-,9+,12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.4423 kcal/mol

Physical Properties
Molecular Weight: 260.249 g/mol	logS: -2.63875	SlogP: 2.1332	Reactive groups: 0

Topological Properties
Globularity: 0.116414	Sterimol/B1: 3.24833	Sterimol/B2: 3.41994	Sterimol/B3: 3.83616
Sterimol/B4: 5.14406	Sterimol/L: 12.7845

Surface and Volume Properties
Accessible surface: 427.375	Positive charged surface: 235	Negative charged surface: 192.376	Volume: 223
Hydrophobic surface: 230.194	Hydrophilic surface: 197.181

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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

MMs00333320
ASINEX-ZINC04409893