MMsINC Database Search


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MMsINC code: MMs01769979

Type: Neutral
Formula: C₁₉H₁₃Cl₂N₅O

SMILES:

Clc1cc(ccc1Cl)-c1n[nH]c(c1)C(=O)N\N=C\c1c2c([nH]c1)cccc2

InChI:

InChI=1/C19H13Cl2N5O/c20-14-6-5-11(7-15(14)21)17-8-18(25-24-17)19(27)26-23-10-12-9-22-16-4-2-1-3-13(12)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)=87.374 kcal/mol

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

Topological Properties
Globularity: 2.46138e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.10426	Sterimol/B3: 2.93145
Sterimol/B4: 7.15975	Sterimol/L: 21.3528

Surface and Volume Properties
Accessible surface: 645.792	Positive charged surface: 282.825	Negative charged surface: 357.124	Volume: 344.125
Hydrophobic surface: 461.578	Hydrophilic surface: 184.214

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.