MMsINC Database Search


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MMsINC code: MMs01201502

Type: Neutral
Formula: C₁₆H₁₂ClN₃O₃

SMILES:

Clc1ccccc1N1C(=O)c2c(N(CC(=O)N)C1=O)cccc2

InChI:

InChI=1/C16H12ClN3O3/c17-11-6-2-4-8-13(11)20-15(22)10-5-1-3-7-12(10)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)=86.3685 kcal/mol

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

Topological Properties
Globularity: 0.107285	Sterimol/B1: 2.44538	Sterimol/B2: 3.86778	Sterimol/B3: 4.35659
Sterimol/B4: 8.64468	Sterimol/L: 13.9213

Surface and Volume Properties
Accessible surface: 517.028	Positive charged surface: 263.951	Negative charged surface: 253.077	Volume: 283.75
Hydrophobic surface: 367.342	Hydrophilic surface: 149.686

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.