MMsINC Database Search


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MMsINC code: MMs03106503

Type: Neutral
Formula: C₂₁H₁₈FN₅O

SMILES:

Fc1ccc(cc1)CN1c2nc(ncc2N=C(c2ccccc2)C1=O)N(C)C

InChI:

InChI=1/C21H18FN5O/c1-26(2)21-23-12-17-19(25-21)27(13-14-8-10-16(22)11-9-14)20(28)18(24-17)15-6-4-3-5-7-15/h3-12H,13H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.7678 kcal/mol

Physical Properties
Molecular Weight: 375.407 g/mol	logS: -5.65951	SlogP: 3.6157	Reactive groups: 0

Topological Properties
Globularity: 0.0930206	Sterimol/B1: 2.23887	Sterimol/B2: 3.54895	Sterimol/B3: 4.10696
Sterimol/B4: 9.76119	Sterimol/L: 16.1182

Surface and Volume Properties
Accessible surface: 608.418	Positive charged surface: 408.005	Negative charged surface: 200.413	Volume: 352.75
Hydrophobic surface: 553.207	Hydrophilic surface: 55.211

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.