MMsINC Database Search


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MMsINC code: MMs00833778

Type: Neutral
Formula: C₁₇H₁₄ClN₃O

SMILES:

Clc1cc(Nc2nc(nc(c2)C)-c2ccccc2O)ccc1

InChI:

InChI=1/C17H14ClN3O/c1-11-9-16(20-13-6-4-5-12(18)10-13)21-17(19-11)14-7-2-3-8-15(14)22/h2-10,22H,1H3,(H,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.7719 kcal/mol

Physical Properties
Molecular Weight: 311.772 g/mol	logS: -5.59071	SlogP: 4.55462	Reactive groups: 0

Topological Properties
Globularity: 0.0342115	Sterimol/B1: 2.29896	Sterimol/B2: 2.80659	Sterimol/B3: 3.5176
Sterimol/B4: 9.85298	Sterimol/L: 14.7356

Surface and Volume Properties
Accessible surface: 540.65	Positive charged surface: 285.714	Negative charged surface: 249.097	Volume: 287.625
Hydrophobic surface: 465.338	Hydrophilic surface: 75.312

Pharmacophoric Properties
Hydrogen bond donors: 2	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.