MMsINC Database Search


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MMsINC code: MMs01064928

Type: Neutral
Formula: C₁₅H₁₃ClFN₅

SMILES:

Clc1cc(Nc2ncnc3n4CCCCc4nc23)ccc1F

InChI:

InChI=1/C15H13ClFN5/c16-10-7-9(4-5-11(10)17)20-14-13-15(19-8-18-14)22-6-2-1-3-12(22)21-13/h4-5,7-8H,1-3,6H2,(H,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.5208 kcal/mol

Physical Properties
Molecular Weight: 317.755 g/mol	logS: -4.74603	SlogP: 3.96507	Reactive groups: 0

Topological Properties
Globularity: 0.0279204	Sterimol/B1: 2.42386	Sterimol/B2: 3.74016	Sterimol/B3: 4.29176
Sterimol/B4: 4.99033	Sterimol/L: 16.1792

Surface and Volume Properties
Accessible surface: 521.815	Positive charged surface: 332.437	Negative charged surface: 189.378	Volume: 275.625
Hydrophobic surface: 433.251	Hydrophilic surface: 88.564

Pharmacophoric Properties
Hydrogen bond donors: 1	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.