MMsINC Database Search


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MMsINC code: MMs00574069

Type: Neutral
Formula: C₁₈H₁₄FN₃O

SMILES:

Fc1cc(ccc1)C(=O)Nc1cc(ccc1)-c1nc(ccn1)C

InChI:

InChI=1/C18H14FN3O/c1-12-8-9-20-17(21-12)13-4-3-7-16(11-13)22-18(23)14-5-2-6-15(19)10-14/h2-11H,1H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.3403 kcal/mol

Physical Properties
Molecular Weight: 307.328 g/mol	logS: -5.55176	SlogP: 3.84342	Reactive groups: 0

Topological Properties
Globularity: 0.0155589	Sterimol/B1: 2.77498	Sterimol/B2: 2.80906	Sterimol/B3: 4.53104
Sterimol/B4: 6.08257	Sterimol/L: 17.4418

Surface and Volume Properties
Accessible surface: 564.741	Positive charged surface: 318.946	Negative charged surface: 239.956	Volume: 288.125
Hydrophobic surface: 508.486	Hydrophilic surface: 56.255

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.