MMsINC Database Search


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MMsINC code: MMs02990132

Type: Neutral
Formula: C₁₄H₉Cl₂NO₃

SMILES:

ClC1=CC(=NC(=O)c2cc(OC)ccc2)C=C(Cl)C1=O

InChI:

InChI=1/C14H9Cl2NO3/c1-20-10-4-2-3-8(5-10)14(19)17-9-6-11(15)13(18)12(16)7-9/h2-7H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.811 kcal/mol

Physical Properties
Molecular Weight: 310.136 g/mol	logS: -5.37574	SlogP: 3.3223	Reactive groups: 1

Topological Properties
Globularity: 0.0406219	Sterimol/B1: 3.11879	Sterimol/B2: 3.66806	Sterimol/B3: 4.39685
Sterimol/B4: 4.95202	Sterimol/L: 16.1063

Surface and Volume Properties
Accessible surface: 507.05	Positive charged surface: 218.854	Negative charged surface: 288.197	Volume: 257.125
Hydrophobic surface: 415.656	Hydrophilic surface: 91.394

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.