MMsINC Database Search


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MMsINC code: MMs00120815

Type: Neutral
Formula: C₁₄H₁₀FN₃O

SMILES:

Fc1ccc(cc1)CC(=O)n1nnc2c1cccc2

InChI:

InChI=1/C14H10FN3O/c15-11-7-5-10(6-8-11)9-14(19)18-13-4-2-1-3-12(13)16-17-18/h1-8H,9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.8267 kcal/mol

Physical Properties
Molecular Weight: 255.252 g/mol	logS: -3.56233	SlogP: 2.45327	Reactive groups: 0

Topological Properties
Globularity: 0.0683934	Sterimol/B1: 3.44937	Sterimol/B2: 3.61799	Sterimol/B3: 3.62124
Sterimol/B4: 4.95376	Sterimol/L: 15.0332

Surface and Volume Properties
Accessible surface: 464.68	Positive charged surface: 220.015	Negative charged surface: 244.665	Volume: 229.75
Hydrophobic surface: 385.254	Hydrophilic surface: 79.426

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.