MMsINC Database Search


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MMsINC code: MMs03124160

Type: Neutral
Formula: C₁₅H₁₀ClN₃O

SMILES:

Clc1nccc(N=Nc2c3c(ccc2O)cccc3)c1

InChI:

InChI=1/C15H10ClN3O/c16-14-9-11(7-8-17-14)18-19-15-12-4-2-1-3-10(12)5-6-13(15)20/h1-9,20H/b19-18+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.6398 kcal/mol

Physical Properties
Molecular Weight: 283.718 g/mol	logS: -4.58102	SlogP: 5.0092	Reactive groups: 0

Topological Properties
Globularity: 0.00196335	Sterimol/B1: 2.10936	Sterimol/B2: 2.203	Sterimol/B3: 3.74143
Sterimol/B4: 6.87	Sterimol/L: 14.3921

Surface and Volume Properties
Accessible surface: 497.814	Positive charged surface: 237.37	Negative charged surface: 249.373	Volume: 253.25
Hydrophobic surface: 439.476	Hydrophilic surface: 58.338

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.