MMsINC Database Search


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MMsINC code: MMs01340169

Type: Neutral
Formula: C₁₇H₁₄FN₃O₂

SMILES:

Fc1ccc(cc1)CNC(=O)COc1ncnc2c1cccc2

InChI:

InChI=1/C17H14FN3O2/c18-13-7-5-12(6-8-13)9-19-16(22)10-23-17-14-3-1-2-4-15(14)20-11-21-17/h1-8,11H,9-10H2,(H,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.3414 kcal/mol

Physical Properties
Molecular Weight: 311.316 g/mol	logS: -4.73151	SlogP: 2.7305	Reactive groups: 0

Topological Properties
Globularity: 0.0326291	Sterimol/B1: 2.55069	Sterimol/B2: 3.61957	Sterimol/B3: 3.61965
Sterimol/B4: 7.06348	Sterimol/L: 18.7127

Surface and Volume Properties
Accessible surface: 564.945	Positive charged surface: 336.304	Negative charged surface: 223.106	Volume: 288.25
Hydrophobic surface: 440.141	Hydrophilic surface: 124.804

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.