MMsINC Database Search


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MMsINC code: MMs03019445

Type: Neutral
Formula: C₉H₁₂Cl₂N₂O

SMILES:

Clc1cc(cc(Cl)c1N)C(O)CNC

InChI:

InChI=1/C9H12Cl2N2O/c1-13-4-8(14)5-2-6(10)9(12)7(11)3-5/h2-3,8,13-14H,4,12H2,1H3/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.7476 kcal/mol

Physical Properties
Molecular Weight: 235.114 g/mol	logS: -2.1123	SlogP: 1.9239	Reactive groups: 0

Topological Properties
Globularity: 0.0893745	Sterimol/B1: 2.21096	Sterimol/B2: 4.61112	Sterimol/B3: 4.73437
Sterimol/B4: 4.75002	Sterimol/L: 13.1012

Surface and Volume Properties
Accessible surface: 427.683	Positive charged surface: 239.752	Negative charged surface: 187.931	Volume: 204
Hydrophobic surface: 315.479	Hydrophilic surface: 112.204

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.