MMsINC Database Search


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MMsINC code: MMs01770042

Type: Neutral
Formula: C₁₉H₁₃Cl₂N₅O

SMILES:

Clc1ccc(Cl)cc1-c1n[nH]c(c1)C(=O)N\N=C\c1c2c([nH]c1)cccc2

InChI:

InChI=1/C19H13Cl2N5O/c20-12-5-6-15(21)14(7-12)17-8-18(25-24-17)19(27)26-23-10-11-9-22-16-4-2-1-3-13(11)16/h1-10,22H,(H,24,25)(H,26,27)/b23-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.6586 kcal/mol

Physical Properties
Molecular Weight: 398.253 g/mol	logS: -6.28077	SlogP: 4.6287	Reactive groups: 0

Topological Properties
Globularity: 0.000185425	Sterimol/B1: 2.19134	Sterimol/B2: 2.28954	Sterimol/B3: 2.99873
Sterimol/B4: 7.17389	Sterimol/L: 20.166

Surface and Volume Properties
Accessible surface: 640.244	Positive charged surface: 285.009	Negative charged surface: 349.391	Volume: 342.875
Hydrophobic surface: 465.819	Hydrophilic surface: 174.425

Pharmacophoric Properties
Hydrogen bond donors: 4	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.