MMsINC Database Search


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MMsINC code: MMs02904108

Type: Neutral
Formula: C₁₇H₁₆Cl₂N₆O

SMILES:

Clc1ccc(cc1)CN(Cc1ccc(Cl)cc1)c1nn(nn1)CC(=O)N

InChI:

InChI=1/C17H16Cl2N6O/c18-14-5-1-12(2-6-14)9-24(10-13-3-7-15(19)8-4-13)17-21-23-25(22-17)11-16(20)26/h1-8H,9-11H2,(H2,20,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.241 kcal/mol

Physical Properties
Molecular Weight: 391.262 g/mol	logS: -5.04156	SlogP: 3.4712	Reactive groups: 0

Topological Properties
Globularity: 0.103164	Sterimol/B1: 2.64655	Sterimol/B2: 4.23462	Sterimol/B3: 4.49836
Sterimol/B4: 11.367	Sterimol/L: 14.2381

Surface and Volume Properties
Accessible surface: 629.286	Positive charged surface: 298.305	Negative charged surface: 330.981	Volume: 341.125
Hydrophobic surface: 464.088	Hydrophilic surface: 165.198

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.