MMsINC Database Search


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MMsINC code: MMs02807135

Type: Neutral
Formula: C₁₁H₁₀FN₃O₂

SMILES:

Fc1ccccc1CN1C(N)=CC(=O)NC1=O

InChI:

InChI=1/C11H10FN3O2/c12-8-4-2-1-3-7(8)6-15-9(13)5-10(16)14-11(15)17/h1-5H,6,13H2,(H,14,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=2.20713 kcal/mol

Physical Properties
Molecular Weight: 235.218 g/mol	logS: -2.41606	SlogP: 0.944	Reactive groups: 0

Topological Properties
Globularity: 0.155076	Sterimol/B1: 2.79848	Sterimol/B2: 3.27385	Sterimol/B3: 4.30491
Sterimol/B4: 5.06722	Sterimol/L: 12.0089

Surface and Volume Properties
Accessible surface: 399.212	Positive charged surface: 224.804	Negative charged surface: 174.408	Volume: 201.625
Hydrophobic surface: 231.898	Hydrophilic surface: 167.314

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.