MMsINC Database Search


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MMsINC code: MMs02128031

Type: Neutral
Formula: C₁₂H₉Cl₃N₄O

SMILES:

Clc1cncc(Cl)c1NNC(=O)Nc1ccc(Cl)cc1

InChI:

InChI=1/C12H9Cl3N4O/c13-7-1-3-8(4-2-7)17-12(20)19-18-11-9(14)5-16-6-10(11)15/h1-6H,(H,16,18)(H2,17,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.8449 kcal/mol

Physical Properties
Molecular Weight: 331.59 g/mol	logS: -3.89407	SlogP: 4.1904	Reactive groups: 0

Topological Properties
Globularity: 0.0119767	Sterimol/B1: 2.29262	Sterimol/B2: 3.13255	Sterimol/B3: 3.51211
Sterimol/B4: 5.96321	Sterimol/L: 16.6336

Surface and Volume Properties
Accessible surface: 514.078	Positive charged surface: 219.819	Negative charged surface: 294.259	Volume: 261.375
Hydrophobic surface: 435.971	Hydrophilic surface: 78.107

Pharmacophoric Properties
Hydrogen bond donors: 3	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.