MMsINC Database Search


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MMsINC code: MMs02067809

Type: Neutral
Formula: C₂₀H₁₆FN₅O₃

SMILES:

Fc1cc(ccc1)-c1nc(c2NC(=O)N(c2n1)c1ccccc1OCC)C(=O)N

InChI:

InChI=1/C20H16FN5O3/c1-2-29-14-9-4-3-8-13(14)26-19-16(24-20(26)28)15(17(22)27)23-18(25-19)11-6-5-7-12(21)10-11/h3-10H,2H2,1H3,(H2,22,27)(H,24,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.291 kcal/mol

Physical Properties
Molecular Weight: 393.378 g/mol	logS: -6.30181	SlogP: 3.4639	Reactive groups: 0

Topological Properties
Globularity: 0.253585	Sterimol/B1: 2.27879	Sterimol/B2: 6.04696	Sterimol/B3: 6.69333
Sterimol/B4: 8.6674	Sterimol/L: 13.8696

Surface and Volume Properties
Accessible surface: 638.693	Positive charged surface: 369.813	Negative charged surface: 263.96	Volume: 346.25
Hydrophobic surface: 426.572	Hydrophilic surface: 212.121

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.