MMsINC Database Search


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MMsINC code: MMs02103294

Type: Neutral
Formula: C₁₄H₁₀FN₃O

SMILES:

Fc1ccc(cc1)C(=O)Nc1c2c([nH]nc2)ccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.5733 kcal/mol

Physical Properties
Molecular Weight: 255.252 g/mol	logS: -3.93257	SlogP: 2.9543	Reactive groups: 0

Topological Properties
Globularity: 0.0170837	Sterimol/B1: 2.19141	Sterimol/B2: 2.51466	Sterimol/B3: 2.91454
Sterimol/B4: 6.41211	Sterimol/L: 14.4643

Surface and Volume Properties
Accessible surface: 449.532	Positive charged surface: 238.63	Negative charged surface: 205.414	Volume: 230
Hydrophobic surface: 354.856	Hydrophilic surface: 94.676

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.