MMsINC Database Search


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MMsINC code: MMs03334198

Type: Neutral
Formula: C₁₈H₁₄Cl₂N₄O

SMILES:

Clc1cc(Cl)ccc1C(OCn1ccnc1)c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C18H14Cl2N4O/c19-12-5-6-13(14(20)9-12)17(25-11-24-8-7-21-10-24)18-22-15-3-1-2-4-16(15)23-18/h1-10,17H,11H2,(H,22,23)/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.5632 kcal/mol

Physical Properties
Molecular Weight: 373.243 g/mol	logS: -4.98715	SlogP: 5.1918	Reactive groups: 0

Topological Properties
Globularity: 0.115595	Sterimol/B1: 3.15571	Sterimol/B2: 3.34654	Sterimol/B3: 5.32465
Sterimol/B4: 9.8128	Sterimol/L: 15.2123

Surface and Volume Properties
Accessible surface: 611.512	Positive charged surface: 321.808	Negative charged surface: 289.704	Volume: 328.75
Hydrophobic surface: 538.139	Hydrophilic surface: 73.373

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.