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MMsINC code: MMs03224552

Type: Ionized
Formula: C₁₆H₁₂ClN₂O₂-

SMILES:

Clc1ccc(cc1)-c1cn2c(N=C(C=C2C)C)c1C(=O)[O-]

InChI:

InChI=1/C16H13ClN2O2/c1-9-7-10(2)19-8-13(11-3-5-12(17)6-4-11)14(16(20)21)15(19)18-9/h3-8H,1-2H3,(H,20,21)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.149 kcal/mol

Physical Properties
Molecular Weight: 299.737 g/mol	logS: -4.61446	SlogP: 3.1388	Reactive groups: 0

Topological Properties
Globularity: 0.043031	Sterimol/B1: 3.04295	Sterimol/B2: 3.21059	Sterimol/B3: 3.60921
Sterimol/B4: 6.28512	Sterimol/L: 16.1052

Surface and Volume Properties
Accessible surface: 517.903	Positive charged surface: 219.824	Negative charged surface: 298.078	Volume: 268.625
Hydrophobic surface: 408.796	Hydrophilic surface: 109.107

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

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:

MMs03224551
PUBCHEM-ZINC05212305