MMsINC Database Search


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MMsINC code: MMs00200386

Type: Neutral
Formula: C₁₆H₁₁Cl₂N₅O

SMILES:

Clc1cc(Cl)ccc1-c1n[nH]c(c1)C(=O)N\N=C\c1ccncc1

InChI:

InChI=1/C16H11Cl2N5O/c17-11-1-2-12(13(18)7-11)14-8-15(22-21-14)16(24)23-20-9-10-3-5-19-6-4-10/h1-9H,(H,21,22)(H,23,24)/b20-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.601 kcal/mol

Physical Properties
Molecular Weight: 360.204 g/mol	logS: -4.73273	SlogP: 3.5424	Reactive groups: 0

Topological Properties
Globularity: 0.000163946	Sterimol/B1: 2.10561	Sterimol/B2: 2.26744	Sterimol/B3: 2.74995
Sterimol/B4: 6.29725	Sterimol/L: 20.9738

Surface and Volume Properties
Accessible surface: 590.401	Positive charged surface: 298.472	Negative charged surface: 291.929	Volume: 306.25
Hydrophobic surface: 443.493	Hydrophilic surface: 146.908

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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.