MMsINC Database Search


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MMsINC code: MMs03809264

Type: Neutral
Formula: C₁₁H₆Cl₂N₄O

SMILES:

Clc1nc(nc(Cl)c1)Nc1oc2c(n1)cccc2

InChI:

InChI=1/C11H6Cl2N4O/c12-8-5-9(13)16-10(15-8)17-11-14-6-3-1-2-4-7(6)18-11/h1-5H,(H,14,15,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-13.5444 kcal/mol

Physical Properties
Molecular Weight: 281.102 g/mol	logS: -5.83265	SlogP: 3.6682	Reactive groups: 0

Topological Properties
Globularity: 1.59871e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.09888	Sterimol/B3: 3.8136
Sterimol/B4: 5.2168	Sterimol/L: 15.2438

Surface and Volume Properties
Accessible surface: 466.825	Positive charged surface: 191.678	Negative charged surface: 275.146	Volume: 224
Hydrophobic surface: 346.387	Hydrophilic surface: 120.438

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.