MMsINC Database Search


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MMsINC code: MMs02612191

Type: Neutral
Formula: C₁₇H₁₂Cl₂N₂O₂

SMILES:

Clc1cc(cc(Cl)c1)-c1nc2c(cc1C(OCC)=O)cncc2

InChI:

InChI=1/C17H12Cl2N2O2/c1-2-23-17(22)14-7-11-9-20-4-3-15(11)21-16(14)10-5-12(18)8-13(19)6-10/h3-9H,2H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.6909 kcal/mol

Physical Properties
Molecular Weight: 347.201 g/mol	logS: -5.28798	SlogP: 4.7803	Reactive groups: 0

Topological Properties
Globularity: 0.0711792	Sterimol/B1: 1.97185	Sterimol/B2: 3.80337	Sterimol/B3: 4.40943
Sterimol/B4: 11.182	Sterimol/L: 13.5759

Surface and Volume Properties
Accessible surface: 571.053	Positive charged surface: 302.314	Negative charged surface: 260.902	Volume: 299.5
Hydrophobic surface: 496.831	Hydrophilic surface: 74.222

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.