MMsINC Database Search


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MMsINC code: MMs02610464

Type: Neutral
Formula: C₁₉H₁₃FN₄O

SMILES:

Fc1ccc(cc1)-c1cnc(Oc2ccc(-n3ccnc3)cc2)nc1

InChI:

InChI=1/C19H13FN4O/c20-16-3-1-14(2-4-16)15-11-22-19(23-12-15)25-18-7-5-17(6-8-18)24-10-9-21-13-24/h1-13H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.0464 kcal/mol

Physical Properties
Molecular Weight: 332.338 g/mol	logS: -5.71564	SlogP: 4.2607	Reactive groups: 0

Topological Properties
Globularity: 0.0424729	Sterimol/B1: 3.21294	Sterimol/B2: 3.33812	Sterimol/B3: 3.91163
Sterimol/B4: 5.94552	Sterimol/L: 18.7168

Surface and Volume Properties
Accessible surface: 575.979	Positive charged surface: 327.313	Negative charged surface: 237.596	Volume: 304.375
Hydrophobic surface: 509.23	Hydrophilic surface: 66.749

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.