MMsINC Database Search


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MMsINC code: MMs02237812

Type: Neutral
Formula: C₁₁H₁₁ClN₂O₃

SMILES:

Clc1ncnc2c1cc(OC)c(OC)c2OC

InChI:

InChI=1/C11H11ClN2O3/c1-15-7-4-6-8(13-5-14-11(6)12)10(17-3)9(7)16-2/h4-5H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.1501 kcal/mol

Physical Properties
Molecular Weight: 254.673 g/mol	logS: -3.33111	SlogP: 2.309	Reactive groups: 0

Topological Properties
Globularity: 0.115928	Sterimol/B1: 2.63673	Sterimol/B2: 3.68861	Sterimol/B3: 5.4879
Sterimol/B4: 6.31943	Sterimol/L: 11.5825

Surface and Volume Properties
Accessible surface: 444.573	Positive charged surface: 325.72	Negative charged surface: 113.316	Volume: 221.125
Hydrophobic surface: 356.901	Hydrophilic surface: 87.672

Pharmacophoric Properties
Hydrogen bond donors: 0	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.