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MMsINC code: MMs00691761

Type: Neutral
Formula: C₁₉H₁₄ClN₃O₄

SMILES:

Clc1cc2c3c([nH]c2cc1)/C(=N/OC(=O)c1ccc([N+](=O)[O-])cc1)/CCC
3

InChI:

InChI=1/C19H14ClN3O4/c20-12-6-9-16-15(10-12)14-2-1-3-17(18(14)21-16)22-27-19(24)11-4-7-13(8-5-11)23(25)26/h4-10,21H,1-3H2/b22-17+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.308 kcal/mol

Physical Properties
Molecular Weight: 383.791 g/mol	logS: -6.21592	SlogP: 4.62687	Reactive groups: 0

Topological Properties
Globularity: 0.00794073	Sterimol/B1: 2.82581	Sterimol/B2: 3.05014	Sterimol/B3: 3.10206
Sterimol/B4: 6.81927	Sterimol/L: 20.9302

Surface and Volume Properties
Accessible surface: 615.992	Positive charged surface: 278.862	Negative charged surface: 331.954	Volume: 326.625
Hydrophobic surface: 451.531	Hydrophilic surface: 164.461

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.