MMsINC Database Search


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MMsINC code: MMs03106199

Type: Neutral
Formula: C₂₁H₁₇FN₄O

SMILES:

Fc1ccc(cc1)CN1c2ncncc2N=C(CCc2ccccc2)C1=O

InChI:

InChI=1/C21H17FN4O/c22-17-9-6-16(7-10-17)13-26-20-19(12-23-14-24-20)25-18(21(26)27)11-8-15-4-2-1-3-5-15/h1-7,9-10,12,14H,8,11,13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.3794 kcal/mol

Physical Properties
Molecular Weight: 360.392 g/mol	logS: -5.07375	SlogP: 4.13417	Reactive groups: 0

Topological Properties
Globularity: 0.0780263	Sterimol/B1: 3.35633	Sterimol/B2: 4.21081	Sterimol/B3: 4.51982
Sterimol/B4: 7.08458	Sterimol/L: 16.7922

Surface and Volume Properties
Accessible surface: 617.45	Positive charged surface: 386.38	Negative charged surface: 231.07	Volume: 338
Hydrophobic surface: 517.835	Hydrophilic surface: 99.615

Pharmacophoric Properties
Hydrogen bond donors: 0	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: no related molecules available.