MMsINC Database Search


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MMsINC code: MMs03156465

Type: Neutral
Formula: C₁₈H₁₆Cl₂N₄O

SMILES:

Clc1cc(Nc2nc(Cl)nc3c2cccc3)ccc1N1CCOCC1

InChI:

InChI=1/C18H16Cl2N4O/c19-14-11-12(5-6-16(14)24-7-9-25-10-8-24)21-17-13-3-1-2-4-15(13)22-18(20)23-17/h1-6,11H,7-10H2,(H,21,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=146.118 kcal/mol

Physical Properties
Molecular Weight: 375.259 g/mol	logS: -6.35521	SlogP: 4.5168	Reactive groups: 1

Topological Properties
Globularity: 0.0376079	Sterimol/B1: 2.48734	Sterimol/B2: 3.46625	Sterimol/B3: 3.69553
Sterimol/B4: 7.67484	Sterimol/L: 17.5452

Surface and Volume Properties
Accessible surface: 590.34	Positive charged surface: 328.688	Negative charged surface: 256.524	Volume: 328.75
Hydrophobic surface: 513.276	Hydrophilic surface: 77.064

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.