MMsINC Database Search


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MMsINC code: MMs00751443

Type: Neutral
Formula: C₁₅H₁₄FN₃O₂

SMILES:

Fc1ccccc1\C=N\N=C\c1c(O)c(ncc1CO)C

InChI:

InChI=1/C15H14FN3O2/c1-10-15(21)13(12(9-20)6-17-10)8-19-18-7-11-4-2-3-5-14(11)16/h2-8,20-21H,9H2,1H3/b18-7+,19-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.9776 kcal/mol

Physical Properties
Molecular Weight: 287.294 g/mol	logS: -2.2522	SlogP: 2.44642	Reactive groups: 0

Topological Properties
Globularity: 0.00667777	Sterimol/B1: 2.07895	Sterimol/B2: 2.46414	Sterimol/B3: 2.51722
Sterimol/B4: 8.59198	Sterimol/L: 15.7571

Surface and Volume Properties
Accessible surface: 531.059	Positive charged surface: 363.84	Negative charged surface: 167.219	Volume: 265.875
Hydrophobic surface: 394.422	Hydrophilic surface: 136.637

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.