MMsINC Database Search


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MMsINC code: MMs00423224

Type: Neutral
Formula: C₁₅H₁₅FN₄O

SMILES:

Fc1c2[nH]c(cc2ccc1)C(=O)NCCn1nccc1C

InChI:

InChI=1/C15H15FN4O/c1-10-5-6-18-20(10)8-7-17-15(21)13-9-11-3-2-4-12(16)14(11)19-13/h2-6,9,19H,7-8H2,1H3,(H,17,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.8269 kcal/mol

Physical Properties
Molecular Weight: 286.31 g/mol	logS: -2.70659	SlogP: 2.50832	Reactive groups: 0

Topological Properties
Globularity: 0.0483793	Sterimol/B1: 2.04637	Sterimol/B2: 3.60929	Sterimol/B3: 4.76924
Sterimol/B4: 5.52445	Sterimol/L: 17.5427

Surface and Volume Properties
Accessible surface: 533.275	Positive charged surface: 315.42	Negative charged surface: 212.459	Volume: 266.375
Hydrophobic surface: 441.902	Hydrophilic surface: 91.373

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.