MMsINC Database Search


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MMsINC code: MMs00359720

Type: Neutral
Formula: C₁₉H₁₆ClN₃O₄

SMILES:

Clc1ccc(cc1)C(NC(=O)CC)c1cc([N+](=O)[O-])c2c(nccc2)c1O

InChI:

InChI=1/C19H16ClN3O4/c1-2-16(24)22-17(11-5-7-12(20)8-6-11)14-10-15(23(26)27)13-4-3-9-21-18(13)19(14)25/h3-10,17,25H,2H2,1H3,(H,22,24)/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.5053 kcal/mol

Physical Properties
Molecular Weight: 385.807 g/mol	logS: -5.25915	SlogP: 4.2131	Reactive groups: 0

Topological Properties
Globularity: 0.269383	Sterimol/B1: 2.17972	Sterimol/B2: 3.5796	Sterimol/B3: 6.10203
Sterimol/B4: 11.9266	Sterimol/L: 13.481

Surface and Volume Properties
Accessible surface: 610.33	Positive charged surface: 306.233	Negative charged surface: 298.417	Volume: 334.75
Hydrophobic surface: 433.625	Hydrophilic surface: 176.705

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.