MMsINC Database Search


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MMsINC code: MMs02175060

Type: Neutral
Formula: C₁₉H₁₄Cl₂N₂O₂

SMILES:

Clc1cc(Cl)ccc1C(O\N=C\1/CCCc2[nH]c3c(c/12)cccc3)=O

InChI:

InChI=1/C19H14Cl2N2O2/c20-11-8-9-12(14(21)10-11)19(24)25-23-17-7-3-6-16-18(17)13-4-1-2-5-15(13)22-16/h1-2,4-5,8-10,22H,3,6-7H2/b23-17+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.772 kcal/mol

Physical Properties
Molecular Weight: 373.239 g/mol	logS: -6.15998	SlogP: 5.37207	Reactive groups: 0

Topological Properties
Globularity: 0.0120096	Sterimol/B1: 2.523	Sterimol/B2: 2.76271	Sterimol/B3: 3.16262
Sterimol/B4: 8.73524	Sterimol/L: 17.8971

Surface and Volume Properties
Accessible surface: 591.088	Positive charged surface: 281.438	Negative charged surface: 303.806	Volume: 324.75
Hydrophobic surface: 522.79	Hydrophilic surface: 68.298

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.