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MMsINC code: MMs01669167

Type: Neutral
Formula: C₁₈H₁₆Cl₂N₄O

SMILES:

Clc1cc(ccc1Cl)CC(=O)NC(C)c1ccc(-n2ncnc2)cc1

InChI:

InChI=1/C18H16Cl2N4O/c1-12(14-3-5-15(6-4-14)24-11-21-10-22-24)23-18(25)9-13-2-7-16(19)17(20)8-13/h2-8,10-12H,9H2,1H3,(H,23,25)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.9468 kcal/mol

Physical Properties
Molecular Weight: 375.259 g/mol	logS: -5.47254	SlogP: 4.08947	Reactive groups: 0

Topological Properties
Globularity: 0.0657689	Sterimol/B1: 1.98231	Sterimol/B2: 3.57671	Sterimol/B3: 4.17276
Sterimol/B4: 7.71431	Sterimol/L: 20.5398

Surface and Volume Properties
Accessible surface: 628.629	Positive charged surface: 321.346	Negative charged surface: 307.282	Volume: 337.375
Hydrophobic surface: 505.609	Hydrophilic surface: 123.02

Pharmacophoric Properties
Hydrogen bond donors: 1	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.