MMsINC Database Search


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MMsINC code: MMs01605822

Type: Neutral
Formula: C₁₄H₁₁FN₄O

SMILES:

Fc1ccccc1NC(=O)Nc1[nH]c2c(n1)cccc2

InChI:

InChI=1/C14H11FN4O/c15-9-5-1-2-6-10(9)18-14(20)19-13-16-11-7-3-4-8-12(11)17-13/h1-8H,(H3,16,17,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.3264 kcal/mol

Physical Properties
Molecular Weight: 270.267 g/mol	logS: -4.56847	SlogP: 3.346	Reactive groups: 0

Topological Properties
Globularity: 0.0113432	Sterimol/B1: 2.41078	Sterimol/B2: 2.81552	Sterimol/B3: 2.95976
Sterimol/B4: 5.15118	Sterimol/L: 16.299

Surface and Volume Properties
Accessible surface: 488.933	Positive charged surface: 269.897	Negative charged surface: 219.035	Volume: 240.625
Hydrophobic surface: 369.337	Hydrophilic surface: 119.596

Pharmacophoric Properties
Hydrogen bond donors: 4	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.