MMsINC Database Search


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MMsINC code: MMs02614553

Type: Neutral
Formula: C₁₄H₁₆FN₃O

SMILES:

Fc1ccccc1-c1nc(nc(NCCCO)c1)C

InChI:

InChI=1/C14H16FN3O/c1-10-17-13(11-5-2-3-6-12(11)15)9-14(18-10)16-7-4-8-19/h2-3,5-6,9,19H,4,7-8H2,1H3,(H,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.4243 kcal/mol

Physical Properties
Molecular Weight: 261.3 g/mol	logS: -3.07714	SlogP: 2.38542	Reactive groups: 0

Topological Properties
Globularity: 0.0158975	Sterimol/B1: 2.17071	Sterimol/B2: 2.3151	Sterimol/B3: 2.50913
Sterimol/B4: 9.6983	Sterimol/L: 15.2483

Surface and Volume Properties
Accessible surface: 508.936	Positive charged surface: 337.017	Negative charged surface: 167.051	Volume: 251.75
Hydrophobic surface: 389.691	Hydrophilic surface: 119.245

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.