MMsINC Database Search


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MMsINC code: MMs02998207

Type: Neutral
Formula: C₁₉H₁₆Cl₂N₂O₃

SMILES:

Clc1cc(Cl)cc(\C=N\C(Cc2c3c([nH]c2)cccc3)C(OC)=O)c1O

InChI:

InChI=1/C19H16Cl2N2O3/c1-26-19(25)17(7-11-9-22-16-5-3-2-4-14(11)16)23-10-12-6-13(20)8-15(21)18(12)24/h2-6,8-10,17,22,24H,7H2,1H3/b23-10+/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.7504 kcal/mol

Physical Properties
Molecular Weight: 391.254 g/mol	logS: -5.11983	SlogP: 4.38347	Reactive groups: 0

Topological Properties
Globularity: 0.160608	Sterimol/B1: 1.969	Sterimol/B2: 4.0663	Sterimol/B3: 4.55998
Sterimol/B4: 11.1571	Sterimol/L: 14.3891

Surface and Volume Properties
Accessible surface: 629.036	Positive charged surface: 337.094	Negative charged surface: 289.105	Volume: 345.125
Hydrophobic surface: 528.049	Hydrophilic surface: 100.987

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.