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MMsINC code: MMs00771817

Type: Neutral
Formula: C₁₉H₁₇ClN₄O₄

SMILES:

Clc1cc([N+](=O)[O-])c(NCCNC(=O)c2c(noc2C)-c2ccccc2)cc1

InChI:

InChI=1/C19H17ClN4O4/c1-12-17(18(23-28-12)13-5-3-2-4-6-13)19(25)22-10-9-21-15-8-7-14(20)11-16(15)24(26)27/h2-8,11,21H,9-10H2,1H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.998 kcal/mol

Physical Properties
Molecular Weight: 400.822 g/mol	logS: -6.00125	SlogP: 4.05352	Reactive groups: 0

Topological Properties
Globularity: 0.0861668	Sterimol/B1: 2.25012	Sterimol/B2: 4.36374	Sterimol/B3: 4.91668
Sterimol/B4: 10.2819	Sterimol/L: 17.7339

Surface and Volume Properties
Accessible surface: 657.377	Positive charged surface: 287.079	Negative charged surface: 370.297	Volume: 351.125
Hydrophobic surface: 507.333	Hydrophilic surface: 150.044

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: no related molecules available.