MMsINC Database Search


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MMsINC code: MMs00200380

Type: Neutral
Formula: C₁₈H₁₂ClN₅O₂

SMILES:

Clc1ccccc1-c1n[nH]c(c1)C(=O)N\N=C\1/c2c(NC/1=O)cccc2

InChI:

InChI=1/C18H12ClN5O2/c19-12-7-3-1-5-10(12)14-9-15(22-21-14)17(25)24-23-16-11-6-2-4-8-13(11)20-18(16)26/h1-9H,(H,21,22)(H,24,25)(H,20,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=131.182 kcal/mol

Physical Properties
Molecular Weight: 365.78 g/mol	logS: -5.90631	SlogP: 2.8163	Reactive groups: 0

Topological Properties
Globularity: 0.00129205	Sterimol/B1: 2.10334	Sterimol/B2: 2.59894	Sterimol/B3: 4.33046
Sterimol/B4: 5.71524	Sterimol/L: 18.5686

Surface and Volume Properties
Accessible surface: 592.336	Positive charged surface: 275.908	Negative charged surface: 316.428	Volume: 314.75
Hydrophobic surface: 391.845	Hydrophilic surface: 200.491

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	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.