MMsINC Database Search


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MMsINC code: MMs00811975

Type: Neutral
Formula: C₁₆H₁₀ClN₃O

SMILES:

Clc1ccc(Nc2ncnc3c2oc2c3cccc2)cc1

InChI:

InChI=1/C16H10ClN3O/c17-10-5-7-11(8-6-10)20-16-15-14(18-9-19-16)12-3-1-2-4-13(12)21-15/h1-9H,(H,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.8366 kcal/mol

Physical Properties
Molecular Weight: 295.729 g/mol	logS: -6.21442	SlogP: 4.773	Reactive groups: 0

Topological Properties
Globularity: 0.0140391	Sterimol/B1: 2.59226	Sterimol/B2: 2.74989	Sterimol/B3: 4.46675
Sterimol/B4: 4.66109	Sterimol/L: 17.1952

Surface and Volume Properties
Accessible surface: 513.929	Positive charged surface: 272.428	Negative charged surface: 236.534	Volume: 261.375
Hydrophobic surface: 422.916	Hydrophilic surface: 91.013

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.