MMsINC Database Search


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MMsINC code: MMs02118680

Type: Neutral
Formula: C₂₂H₁₄FN₃O₂

SMILES:

Fc1ccc(cc1)C(Oc1ccc(cc1)-c1nc(ccn1)-c1ncccc1)=O

InChI:

InChI=1/C22H14FN3O2/c23-17-8-4-16(5-9-17)22(27)28-18-10-6-15(7-11-18)21-25-14-12-20(26-21)19-3-1-2-13-24-19/h1-14H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.921 kcal/mol

Physical Properties
Molecular Weight: 371.371 g/mol	logS: -6.48828	SlogP: 4.5639	Reactive groups: 0

Topological Properties
Globularity: 0.0227427	Sterimol/B1: 2.53675	Sterimol/B2: 3.57962	Sterimol/B3: 3.58089
Sterimol/B4: 8.18066	Sterimol/L: 21.1721

Surface and Volume Properties
Accessible surface: 633.607	Positive charged surface: 354.292	Negative charged surface: 274.832	Volume: 343.25
Hydrophobic surface: 565.302	Hydrophilic surface: 68.305

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.