MMsINC Database Search


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MMsINC code: MMs02610969

Type: Neutral
Formula: C₁₈H₁₅FN₄

SMILES:

Fc1ccccc1-c1nc(nc(NC2CC2)c1)-c1cccnc1

InChI:

InChI=1/C18H15FN4/c19-15-6-2-1-5-14(15)16-10-17(21-13-7-8-13)23-18(22-16)12-4-3-9-20-11-12/h1-6,9-11,13H,7-8H2,(H,21,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.9984 kcal/mol

Physical Properties
Molecular Weight: 306.344 g/mol	logS: -5.06552	SlogP: 3.919	Reactive groups: 0

Topological Properties
Globularity: 0.0195866	Sterimol/B1: 2.68798	Sterimol/B2: 2.952	Sterimol/B3: 3.46781
Sterimol/B4: 9.53475	Sterimol/L: 14.4825

Surface and Volume Properties
Accessible surface: 553.95	Positive charged surface: 335.961	Negative charged surface: 206.917	Volume: 292.75
Hydrophobic surface: 441.277	Hydrophilic surface: 112.673

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.