MMsINC Database Search


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MMsINC code: MMs03379305

Type: Neutral
Formula: C₁₅H₁₀FN₃O₂

SMILES:

Fc1ccccc1Nc1ncnc2c1ccc(c2)C(O)=O

InChI:

InChI=1/C15H10FN3O2/c16-11-3-1-2-4-12(11)19-14-10-6-5-9(15(20)21)7-13(10)17-8-18-14/h1-8H,(H,20,21)(H,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.2987 kcal/mol

Physical Properties
Molecular Weight: 283.262 g/mol	logS: -4.33038	SlogP: 3.2107	Reactive groups: 0

Topological Properties
Globularity: 0.0104331	Sterimol/B1: 2.097	Sterimol/B2: 3.0739	Sterimol/B3: 4.17891
Sterimol/B4: 5.10691	Sterimol/L: 15.97

Surface and Volume Properties
Accessible surface: 477.664	Positive charged surface: 262.647	Negative charged surface: 209.984	Volume: 248.25
Hydrophobic surface: 311.067	Hydrophilic surface: 166.597

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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

MMs03379306
PUBCHEM-ZINC05765903