MMsINC Database Search


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MMsINC code: MMs00498033

Type: Neutral
Formula: C₁₄H₁₀Cl₂N₂O

SMILES:

Clc1cc(Cl)ccc1CN1c2c(NC1=O)cccc2

InChI:

InChI=1/C14H10Cl2N2O/c15-10-6-5-9(11(16)7-10)8-18-13-4-2-1-3-12(13)17-14(18)19/h1-7H,8H2,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.8598 kcal/mol

Physical Properties
Molecular Weight: 293.153 g/mol	logS: -4.73704	SlogP: 4.8119	Reactive groups: 0

Topological Properties
Globularity: 0.140429	Sterimol/B1: 3.21275	Sterimol/B2: 3.36359	Sterimol/B3: 4.42979
Sterimol/B4: 6.21925	Sterimol/L: 13.1001

Surface and Volume Properties
Accessible surface: 464.708	Positive charged surface: 214.557	Negative charged surface: 250.151	Volume: 250.875
Hydrophobic surface: 389.988	Hydrophilic surface: 74.72

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.