MMsINC Database Search


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MMsINC code: MMs03538072

Type: Neutral
Formula: C₉H₁₀Cl₂N₂O₂

SMILES:

Clc1cc(Cl)ccc1C(O)CNC(=O)N

InChI:

InChI=1/C9H10Cl2N2O2/c10-5-1-2-6(7(11)3-5)8(14)4-13-9(12)15/h1-3,8,14H,4H2,(H3,12,13,15)/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=7.44493 kcal/mol

Physical Properties
Molecular Weight: 249.097 g/mol	logS: -2.74426	SlogP: 1.7906	Reactive groups: 0

Topological Properties
Globularity: 0.0762577	Sterimol/B1: 2.56669	Sterimol/B2: 3.15402	Sterimol/B3: 3.62073
Sterimol/B4: 5.67928	Sterimol/L: 14.394

Surface and Volume Properties
Accessible surface: 427.966	Positive charged surface: 196.781	Negative charged surface: 231.185	Volume: 204.5
Hydrophobic surface: 259.906	Hydrophilic surface: 168.06

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.