MMsINC Database Search


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MMsINC code: MMs02673111

Type: Neutral
Formula: C₁₃H₁₄Cl₂N₂O

SMILES:

Clc1c(NC(=O)N(CC=C)CC=C)cccc1Cl

InChI:

InChI=1/C13H14Cl2N2O/c1-3-8-17(9-4-2)13(18)16-11-7-5-6-10(14)12(11)15/h3-7H,1-2,8-9H2,(H,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.0642 kcal/mol

Physical Properties
Molecular Weight: 285.174 g/mol	logS: -3.78324	SlogP: 4.1993	Reactive groups: 0

Topological Properties
Globularity: 0.127375	Sterimol/B1: 2.17628	Sterimol/B2: 2.60475	Sterimol/B3: 4.8925
Sterimol/B4: 8.39378	Sterimol/L: 13.0304

Surface and Volume Properties
Accessible surface: 501.888	Positive charged surface: 237.243	Negative charged surface: 264.645	Volume: 260
Hydrophobic surface: 377.945	Hydrophilic surface: 123.943

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