MMsINC Database Search


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MMsINC code: MMs00490091

Type: Neutral
Formula: C₁₂H₉Cl₂N₃O

SMILES:

Clc1ccccc1NC(=O)Nc1cccnc1Cl

InChI:

InChI=1/C12H9Cl2N3O/c13-8-4-1-2-5-9(8)16-12(18)17-10-6-3-7-15-11(10)14/h1-7H,(H2,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.4349 kcal/mol

Physical Properties
Molecular Weight: 282.13 g/mol	logS: -3.77375	SlogP: 4.0324	Reactive groups: 0

Topological Properties
Globularity: 0.0363626	Sterimol/B1: 2.46362	Sterimol/B2: 2.7472	Sterimol/B3: 3.93263
Sterimol/B4: 6.15442	Sterimol/L: 14.4146

Surface and Volume Properties
Accessible surface: 468.717	Positive charged surface: 216.632	Negative charged surface: 252.085	Volume: 236.75
Hydrophobic surface: 403.667	Hydrophilic surface: 65.05

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.