MMsINC Database Search


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MMsINC code: MMs02161390

Type: Neutral
Formula: C₁₆H₁₆Cl₂N₄O

SMILES:

Clc1cncc(Cl)c1N1CCN(CC1)C(=O)Nc1ccccc1

InChI:

InChI=1/C16H16Cl2N4O/c17-13-10-19-11-14(18)15(13)21-6-8-22(9-7-21)16(23)20-12-4-2-1-3-5-12/h1-5,10-11H,6-9H2,(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=163.934 kcal/mol

Physical Properties
Molecular Weight: 351.237 g/mol	logS: -3.40323	SlogP: 3.7425	Reactive groups: 0

Topological Properties
Globularity: 0.0743421	Sterimol/B1: 3.72881	Sterimol/B2: 3.9422	Sterimol/B3: 4.00892
Sterimol/B4: 4.90329	Sterimol/L: 17.4255

Surface and Volume Properties
Accessible surface: 556.694	Positive charged surface: 332.711	Negative charged surface: 223.984	Volume: 306.25
Hydrophobic surface: 497.317	Hydrophilic surface: 59.377

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.