MMsINC Database Search


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MMsINC code: MMs02815583

Type: Neutral
Formula: C₁₃H₁₁Cl₂N₃O

SMILES:

Clc1cccc(Cl)c1NC(=O)Nc1ccc(nc1)C

InChI:

InChI=1/C13H11Cl2N3O/c1-8-5-6-9(7-16-8)17-13(19)18-12-10(14)3-2-4-11(12)15/h2-7H,1H3,(H2,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.7112 kcal/mol

Physical Properties
Molecular Weight: 296.157 g/mol	logS: -3.77588	SlogP: 4.34082	Reactive groups: 0

Topological Properties
Globularity: 0.0493033	Sterimol/B1: 3.12672	Sterimol/B2: 3.44249	Sterimol/B3: 4.12121
Sterimol/B4: 5.19391	Sterimol/L: 15.4975

Surface and Volume Properties
Accessible surface: 493.766	Positive charged surface: 254.075	Negative charged surface: 239.692	Volume: 252.75
Hydrophobic surface: 435.75	Hydrophilic surface: 58.016

Pharmacophoric Properties
Hydrogen bond donors: 2	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.