MMsINC Database Search


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MMsINC code: MMs00705601

Type: Neutral
Formula: C₁₇H₁₄Cl₂N₂O

SMILES:

Clc1cc(ccc1Cl)-c1nc(OC(C)C)c2c(n1)cccc2

InChI:

InChI=1/C17H14Cl2N2O/c1-10(2)22-17-12-5-3-4-6-15(12)20-16(21-17)11-7-8-13(18)14(19)9-11/h3-10H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.0276 kcal/mol

Physical Properties
Molecular Weight: 333.218 g/mol	logS: -7.30472	SlogP: 5.3908	Reactive groups: 0

Topological Properties
Globularity: 0.0481775	Sterimol/B1: 2.50136	Sterimol/B2: 2.50509	Sterimol/B3: 4.20021
Sterimol/B4: 9.78342	Sterimol/L: 14.6708

Surface and Volume Properties
Accessible surface: 566.145	Positive charged surface: 265.453	Negative charged surface: 288.793	Volume: 300.875
Hydrophobic surface: 493.279	Hydrophilic surface: 72.866

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.