MMsINC Database Search


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MMsINC code: MMs00330850

Type: Neutral
Formula: C₁₇H₁₆Cl₂N₂O

SMILES:

Clc1cc(Cl)ccc1Cn1c2c(nc1C(O)CC)cccc2

InChI:

InChI=1/C17H16Cl2N2O/c1-2-16(22)17-20-14-5-3-4-6-15(14)21(17)10-11-7-8-12(18)9-13(11)19/h3-9,16,22H,2,10H2,1H3/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.0421 kcal/mol

Physical Properties
Molecular Weight: 335.234 g/mol	logS: -5.06689	SlogP: 5.1967	Reactive groups: 0

Topological Properties
Globularity: 0.140595	Sterimol/B1: 3.00755	Sterimol/B2: 3.56077	Sterimol/B3: 4.19879
Sterimol/B4: 8.58298	Sterimol/L: 12.4789

Surface and Volume Properties
Accessible surface: 520.505	Positive charged surface: 252.179	Negative charged surface: 268.326	Volume: 301.125
Hydrophobic surface: 431.036	Hydrophilic surface: 89.469

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.