MMsINC Database Search


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MMsINC code: MMs02642122

Type: Neutral
Formula: C₁₇H₁₂Cl₂N₂O

SMILES:

Clc1cc(Cl)cc(\C=N\c2cc3c(nc(cc3)C)cc2)c1O

InChI:

InChI=1/C17H12Cl2N2O/c1-10-2-3-11-7-14(4-5-16(11)21-10)20-9-12-6-13(18)8-15(19)17(12)22/h2-9,22H,1H3/b20-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.3421 kcal/mol

Physical Properties
Molecular Weight: 331.202 g/mol	logS: -5.31818	SlogP: 5.30622	Reactive groups: 0

Topological Properties
Globularity: 0.020674	Sterimol/B1: 3.19001	Sterimol/B2: 3.21476	Sterimol/B3: 3.68907
Sterimol/B4: 5.16964	Sterimol/L: 17.462

Surface and Volume Properties
Accessible surface: 564.485	Positive charged surface: 262.029	Negative charged surface: 296.864	Volume: 292
Hydrophobic surface: 501.347	Hydrophilic surface: 63.138

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

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Ions/Tautomers related molecules: no related molecules available.