MMsINC Database Search


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MMsINC code: MMs02920918

Type: Neutral
Formula: C₁₅H₁₄FN₅O

SMILES:

Fc1ccc(cc1)Cn1ncc(NC(=O)c2n(ncc2)C)c1

InChI:

InChI=1/C15H14FN5O/c1-20-14(6-7-17-20)15(22)19-13-8-18-21(10-13)9-11-2-4-12(16)5-3-11/h2-8,10H,9H2,1H3,(H,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.2255 kcal/mol

Physical Properties
Molecular Weight: 299.309 g/mol	logS: -2.23077	SlogP: 2.6819	Reactive groups: 0

Topological Properties
Globularity: 0.0580696	Sterimol/B1: 1.969	Sterimol/B2: 3.90796	Sterimol/B3: 4.01026
Sterimol/B4: 6.06493	Sterimol/L: 16.4385

Surface and Volume Properties
Accessible surface: 535.154	Positive charged surface: 353.256	Negative charged surface: 181.898	Volume: 273.25
Hydrophobic surface: 440.543	Hydrophilic surface: 94.611

Pharmacophoric Properties
Hydrogen bond donors: 1	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.