MMsINC Database Search


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MMsINC code: MMs02554497

Type: Neutral
Formula: C₁₆H₁₀Cl₂N₂O₂

SMILES:

Clc1c(NC(=O)\C(=C/c2ccc(O)cc2)\C#N)cccc1Cl

InChI:

InChI=1/C16H10Cl2N2O2/c17-13-2-1-3-14(15(13)18)20-16(22)11(9-19)8-10-4-6-12(21)7-5-10/h1-8,21H,(H,20,22)/b11-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.4956 kcal/mol

Physical Properties
Molecular Weight: 333.174 g/mol	logS: -5.35428	SlogP: 4.24468	Reactive groups: 0

Topological Properties
Globularity: 0.00786032	Sterimol/B1: 2.52978	Sterimol/B2: 2.6531	Sterimol/B3: 2.73896
Sterimol/B4: 6.40448	Sterimol/L: 17.5525

Surface and Volume Properties
Accessible surface: 541.147	Positive charged surface: 226.954	Negative charged surface: 314.193	Volume: 285.625
Hydrophobic surface: 406.669	Hydrophilic surface: 134.478

Pharmacophoric Properties
Hydrogen bond donors: 2	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.