MMsINC Database Search


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MMsINC code: MMs01693725

Type: Neutral
Formula: C₁₆H₁₂Cl₂N₂O₂

SMILES:

Clc1cc(ccc1Cl)COC(=O)c1nc2n(c1)C=CC(=C2)C

InChI:

InChI=1/C16H12Cl2N2O2/c1-10-4-5-20-8-14(19-15(20)6-10)16(21)22-9-11-2-3-12(17)13(18)7-11/h2-8H,9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.2651 kcal/mol

Physical Properties
Molecular Weight: 335.19 g/mol	logS: -4.71725	SlogP: 4.7009	Reactive groups: 0

Topological Properties
Globularity: 0.0463914	Sterimol/B1: 2.72909	Sterimol/B2: 3.67373	Sterimol/B3: 4.68351
Sterimol/B4: 6.91584	Sterimol/L: 17.2554

Surface and Volume Properties
Accessible surface: 568.914	Positive charged surface: 256.417	Negative charged surface: 312.498	Volume: 290.625
Hydrophobic surface: 486.334	Hydrophilic surface: 82.58

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.