MMsINC Database Search


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MMsINC code: MMs01202344

Type: Neutral
Formula: C₁₆H₁₂ClN₃O₃

SMILES:

Clc1cc(N2C(=O)c3c(N(CC(=O)N)C2=O)cccc3)ccc1

InChI:

InChI=1/C16H12ClN3O3/c17-10-4-3-5-11(8-10)20-15(22)12-6-1-2-7-13(12)19(16(20)23)9-14(18)21/h1-8H,9H2,(H2,18,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.6852 kcal/mol

Physical Properties
Molecular Weight: 329.743 g/mol	logS: -4.56263	SlogP: 2.4121	Reactive groups: 0

Topological Properties
Globularity: 0.105351	Sterimol/B1: 2.44711	Sterimol/B2: 3.45384	Sterimol/B3: 4.75779
Sterimol/B4: 8.64434	Sterimol/L: 13.9104

Surface and Volume Properties
Accessible surface: 526.018	Positive charged surface: 261.485	Negative charged surface: 264.532	Volume: 282.625
Hydrophobic surface: 367.009	Hydrophilic surface: 159.009

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	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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Ions/Tautomers related molecules: no related molecules available.