MMsINC Database Search


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MMsINC code: MMs02142106

Type: Neutral
Formula: C₁₈H₁₂FN₃O

SMILES:

Fc1ccc(cc1)-c1n[nH]cc1\C=C\1/c2c(NC/1=O)cccc2

InChI:

InChI=1/C18H12FN3O/c19-13-7-5-11(6-8-13)17-12(10-20-22-17)9-15-14-3-1-2-4-16(14)21-18(15)23/h1-10H,(H,20,22)(H,21,23)/b15-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.5679 kcal/mol

Physical Properties
Molecular Weight: 305.312 g/mol	logS: -5.11888	SlogP: 3.7085	Reactive groups: 0

Topological Properties
Globularity: 0.0475978	Sterimol/B1: 2.11036	Sterimol/B2: 2.75562	Sterimol/B3: 3.87037
Sterimol/B4: 7.9288	Sterimol/L: 15.0117

Surface and Volume Properties
Accessible surface: 519.854	Positive charged surface: 275.897	Negative charged surface: 243.957	Volume: 278.625
Hydrophobic surface: 379.493	Hydrophilic surface: 140.361

Pharmacophoric Properties
Hydrogen bond donors: 3	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.