MMsINC Database Search


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MMsINC code: MMs02750649

Type: Neutral
Formula: C₁₅H₁₃FN₄O

SMILES:

Fc1ccc(cc1)-c1ccc2nc(nc(N)c2c1OC)N

InChI:

InChI=1/C15H13FN4O/c1-21-13-10(8-2-4-9(16)5-3-8)6-7-11-12(13)14(17)20-15(18)19-11/h2-7H,1H3,(H4,17,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.0333 kcal/mol

Physical Properties
Molecular Weight: 284.294 g/mol	logS: -5.26092	SlogP: 2.6089	Reactive groups: 0

Topological Properties
Globularity: 0.0669463	Sterimol/B1: 2.18729	Sterimol/B2: 2.52992	Sterimol/B3: 4.49886
Sterimol/B4: 6.98159	Sterimol/L: 15.2327

Surface and Volume Properties
Accessible surface: 483.297	Positive charged surface: 309.639	Negative charged surface: 165.412	Volume: 256.75
Hydrophobic surface: 313.698	Hydrophilic surface: 169.599

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.