MMsINC Database Search


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MMsINC code: MMs01730260

Type: Neutral
Formula: C₁₇H₁₄ClN₃O

SMILES:

Clc1ccc(Nc2nc(nc(c2)C)-c2ccccc2O)cc1

InChI:

InChI=1/C17H14ClN3O/c1-11-10-16(20-13-8-6-12(18)7-9-13)21-17(19-11)14-4-2-3-5-15(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)=69.1413 kcal/mol

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

Topological Properties
Globularity: 0.0321807	Sterimol/B1: 2.31246	Sterimol/B2: 2.74657	Sterimol/B3: 2.88025
Sterimol/B4: 9.87277	Sterimol/L: 13.8302

Surface and Volume Properties
Accessible surface: 541.615	Positive charged surface: 285.182	Negative charged surface: 250.593	Volume: 289.375
Hydrophobic surface: 466.302	Hydrophilic surface: 75.313

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.