MMsINC Database Search


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MMsINC code: MMs02261785

Type: Neutral
Formula: C₁₆H₁₃ClN₄O₂

SMILES:

Clc1cc(N2CC(=O)N(\N=C\c3cccnc3)CC2=O)ccc1

InChI:

InChI=1/C16H13ClN4O2/c17-13-4-1-5-14(7-13)20-10-16(23)21(11-15(20)22)19-9-12-3-2-6-18-8-12/h1-9H,10-11H2/b19-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=141.939 kcal/mol

Physical Properties
Molecular Weight: 328.759 g/mol	logS: -3.17969	SlogP: 1.9443	Reactive groups: 0

Topological Properties
Globularity: 0.046451	Sterimol/B1: 2.3602	Sterimol/B2: 2.64967	Sterimol/B3: 5.17621
Sterimol/B4: 5.43768	Sterimol/L: 18.4514

Surface and Volume Properties
Accessible surface: 559.887	Positive charged surface: 318.917	Negative charged surface: 240.97	Volume: 292.25
Hydrophobic surface: 436.971	Hydrophilic surface: 122.916

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.