MMsINC Database Search


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MMsINC code: MMs02279046

Type: Neutral
Formula: C₁₅H₁₃FN₄

SMILES:

Fc1ccc(cc1)CNc1nc2c(nc1)cc(N)cc2

InChI:

InChI=1/C15H13FN4/c16-11-3-1-10(2-4-11)8-19-15-9-18-14-7-12(17)5-6-13(14)20-15/h1-7,9H,8,17H2,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.8064 kcal/mol

Physical Properties
Molecular Weight: 268.295 g/mol	logS: -2.57556	SlogP: 3.2296	Reactive groups: 0

Topological Properties
Globularity: 0.0423497	Sterimol/B1: 2.42216	Sterimol/B2: 3.58647	Sterimol/B3: 4.34098
Sterimol/B4: 4.81747	Sterimol/L: 17.2675

Surface and Volume Properties
Accessible surface: 500.683	Positive charged surface: 306.769	Negative charged surface: 193.914	Volume: 251.25
Hydrophobic surface: 363.521	Hydrophilic surface: 137.162

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.