MMsINC Database Search


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MMsINC code: MMs02116881

Type: Neutral
Formula: C₁₅H₁₃FN₄O₂

SMILES:

Fc1ccc(cc1)CO\N=C\Nc1nccc(OC)c1C#N

InChI:

InChI=1/C15H13FN4O2/c1-21-14-6-7-18-15(13(14)8-17)19-10-20-22-9-11-2-4-12(16)5-3-11/h2-7,10H,9H2,1H3,(H,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.8942 kcal/mol

Physical Properties
Molecular Weight: 300.293 g/mol	logS: -3.22811	SlogP: 2.93938	Reactive groups: 0

Topological Properties
Globularity: 0.0383165	Sterimol/B1: 2.38148	Sterimol/B2: 3.61719	Sterimol/B3: 3.62133
Sterimol/B4: 6.66245	Sterimol/L: 18.493

Surface and Volume Properties
Accessible surface: 556.458	Positive charged surface: 367.309	Negative charged surface: 189.149	Volume: 275.375
Hydrophobic surface: 410.213	Hydrophilic surface: 146.245

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.