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ENAMINE-ZINC06053113

MMsINC code: MMs01652103

Type: Neutral
Formula: C₁₉H₁₆ClN₃O₄

SMILES:

Clc1ccccc1NC(=O)C=1C(NC(=O)NC=1C)c1ccc(cc1)C(O)=O

InChI:

InChI=1/C19H16ClN3O4/c1-10-15(17(24)22-14-5-3-2-4-13(14)20)16(23-19(27)21-10)11-6-8-12(9-7-11)18(25)26/h2-9,16H,1H3,(H,22,24)(H,25,26)(H2,21,23,27)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.3334 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 385.807 g/mol	logS: -4.80951	SlogP: 3.4003	Reactive groups: 0

Topological Properties
Globularity: 0.185589	Sterimol/B1: 2.33537	Sterimol/B2: 2.77842	Sterimol/B3: 5.29114
Sterimol/B4: 10.9307	Sterimol/L: 14.4263

Surface and Volume Properties
Accessible surface: 573.31	Positive charged surface: 299.61	Negative charged surface: 273.701	Volume: 334.875
Hydrophobic surface: 366.609	Hydrophilic surface: 206.701

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 4	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

MMs01652104
ENAMINE-ZINC06053113