MMsINC Database Search


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MMsINC code: MMs00046985

Type: Neutral
Formula: C₉H₁₁Cl₂N₃O

SMILES:

Clc1nc(Cl)cc(NC(=O)NC(C)C)c1

InChI:

InChI=1/C9H11Cl2N3O/c1-5(2)12-9(15)13-6-3-7(10)14-8(11)4-6/h3-5H,1-2H3,(H2,12,13,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=4.46065 kcal/mol

Physical Properties
Molecular Weight: 248.113 g/mol	logS: -2.91557	SlogP: 2.9183	Reactive groups: 0

Topological Properties
Globularity: 0.0384526	Sterimol/B1: 2.49147	Sterimol/B2: 3.37378	Sterimol/B3: 3.96754
Sterimol/B4: 5.03296	Sterimol/L: 14.0601

Surface and Volume Properties
Accessible surface: 454.186	Positive charged surface: 211.789	Negative charged surface: 242.397	Volume: 210.25
Hydrophobic surface: 321.571	Hydrophilic surface: 132.615

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.