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PUBCHEM-ZINC01530993

MMsINC code: MMs02813403

Type: Ionized
Formula: C₁₆H₁₅ClN₃O₄-

SMILES:

ClC=1CCC2N(C(=O)C2NC(=O)C(N)c2ccccc2)C=1C(=O)[O-]

InChI:

InChI=1/C16H16ClN3O4/c17-9-6-7-10-12(15(22)20(10)13(9)16(23)24)19-14(21)11(18)8-4-2-1-3-5-8/h1-5,10-12H,6-7,18H2,(H,19,21)(H,23,24)/p-1/t10-,11-,12+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.6782 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 348.766 g/mol	logS: -3.32881	SlogP: -0.4195	Reactive groups: 0

Topological Properties
Globularity: 0.217303	Sterimol/B1: 2.55129	Sterimol/B2: 3.94446	Sterimol/B3: 5.13542
Sterimol/B4: 7.45933	Sterimol/L: 13.1879

Surface and Volume Properties
Accessible surface: 554.279	Positive charged surface: 240.809	Negative charged surface: 278.299	Volume: 304
Hydrophobic surface: 339.843	Hydrophilic surface: 214.436

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

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:

MMs02813402
PUBCHEM-ZINC01530993