MMsINC Database Search


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MMsINC code: MMs00609012

Type: Neutral
Formula: C₁₅H₁₃ClFN₅

SMILES:

Clc1cccc(F)c1CNc1nc(n(n1)-c1ccccc1)N

InChI:

InChI=1/C15H13ClFN5/c16-12-7-4-8-13(17)11(12)9-19-15-20-14(18)22(21-15)10-5-2-1-3-6-10/h1-8H,9H2,(H3,18,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.3982 kcal/mol

Physical Properties
Molecular Weight: 317.755 g/mol	logS: -5.21924	SlogP: 3.5205	Reactive groups: 0

Topological Properties
Globularity: 0.0510371	Sterimol/B1: 3.38433	Sterimol/B2: 4.11763	Sterimol/B3: 4.18968
Sterimol/B4: 5.77622	Sterimol/L: 17.3074

Surface and Volume Properties
Accessible surface: 546.511	Positive charged surface: 280.101	Negative charged surface: 266.41	Volume: 280.875
Hydrophobic surface: 426.131	Hydrophilic surface: 120.38

Pharmacophoric Properties
Hydrogen bond donors: 2	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.