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PUBCHEM-ZINC01530994

MMsINC code: MMs02813405

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)=87.355 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: 0.220592	Sterimol/B1: 2.51338	Sterimol/B2: 4.35167	Sterimol/B3: 4.65813
Sterimol/B4: 7.27548	Sterimol/L: 13.466

Surface and Volume Properties
Accessible surface: 567.444	Positive charged surface: 260.377	Negative charged surface: 282.918	Volume: 301.25
Hydrophobic surface: 360.146	Hydrophilic surface: 207.298

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:

MMs02813404
PUBCHEM-ZINC01530994