MMsINC Database Search


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MMsINC code: MMs01259739

Type: Neutral
Formula: C₁₆H₁₀ClN₃O₃

SMILES:

Clc1cc(NC(=O)CN2c3c(OC2=O)cccc3)ccc1C#N

InChI:

InChI=1/C16H10ClN3O3/c17-12-7-11(6-5-10(12)8-18)19-15(21)9-20-13-3-1-2-4-14(13)23-16(20)22/h1-7H,9H2,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.9529 kcal/mol

Physical Properties
Molecular Weight: 327.727 g/mol	logS: -5.13802	SlogP: 3.16918	Reactive groups: 0

Topological Properties
Globularity: 0.0722114	Sterimol/B1: 2.29394	Sterimol/B2: 3.63486	Sterimol/B3: 4.79034
Sterimol/B4: 6.20787	Sterimol/L: 16.0254

Surface and Volume Properties
Accessible surface: 534.953	Positive charged surface: 253.804	Negative charged surface: 281.149	Volume: 281.875
Hydrophobic surface: 353.931	Hydrophilic surface: 181.022

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.