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ENAMINE-ZINC06053113

MMsINC code: MMs01652104

Type: Ionized
Formula: C₁₉H₁₅ClN₃O₄-

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)/p-1/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.1707 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 384.799 g/mol	logS: -5.06996	SlogP: 2.0656	Reactive groups: 0

Topological Properties
Globularity: 0.217932	Sterimol/B1: 2.20413	Sterimol/B2: 4.37711	Sterimol/B3: 4.40229
Sterimol/B4: 10.4064	Sterimol/L: 14.5397

Surface and Volume Properties
Accessible surface: 582.543	Positive charged surface: 278.613	Negative charged surface: 303.93	Volume: 336.25
Hydrophobic surface: 376.85	Hydrophilic surface: 205.693

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	Acid groups: 2	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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Parent related molecule:

MMs01652103
ENAMINE-ZINC06053113