MMsINC Database Search


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MMsINC code: MMs03112528

Type: Neutral
Formula: C₁₄H₁₁F₂N₃O₂

SMILES:

Fc1cc(F)ccc1NC(=O)C(=O)NCc1cccnc1

InChI:

InChI=1/C14H11F2N3O2/c15-10-3-4-12(11(16)6-10)19-14(21)13(20)18-8-9-2-1-5-17-7-9/h1-7H,8H2,(H,18,20)(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.5409 kcal/mol

Physical Properties
Molecular Weight: 291.257 g/mol	logS: -2.85926	SlogP: 1.8811	Reactive groups: 0

Topological Properties
Globularity: 0.0465407	Sterimol/B1: 2.4571	Sterimol/B2: 3.55612	Sterimol/B3: 4.7866
Sterimol/B4: 4.95252	Sterimol/L: 16.6982

Surface and Volume Properties
Accessible surface: 508.751	Positive charged surface: 292.912	Negative charged surface: 215.839	Volume: 248.375
Hydrophobic surface: 392.01	Hydrophilic surface: 116.741

Pharmacophoric Properties
Hydrogen bond donors: 2	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.