MMsINC Database Search


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MMsINC code: MMs02132940

Type: Neutral
Formula: C₁₄H₁₁FN₂O

SMILES:

Fc1cc2-c3nc(ncc3COc2cc1)C1CC1

InChI:

InChI=1/C14H11FN2O/c15-10-3-4-12-11(5-10)13-9(7-18-12)6-16-14(17-13)8-1-2-8/h3-6,8H,1-2,7H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.4725 kcal/mol

Physical Properties
Molecular Weight: 242.253 g/mol	logS: -3.44447	SlogP: 3.3189	Reactive groups: 0

Topological Properties
Globularity: 0.0335156	Sterimol/B1: 2.63328	Sterimol/B2: 3.17239	Sterimol/B3: 3.71067
Sterimol/B4: 6.13921	Sterimol/L: 13.5403

Surface and Volume Properties
Accessible surface: 450.473	Positive charged surface: 283.355	Negative charged surface: 161.865	Volume: 223.75
Hydrophobic surface: 358.279	Hydrophilic surface: 92.194

Pharmacophoric Properties
Hydrogen bond donors: 0	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.