MMsINC Database Search


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MMsINC code: MMs00200342

Type: Neutral
Formula: C₁₉H₁₈FN₅O

SMILES:

Fc1ccc(cc1)-c1[nH]nc(c1)C(=O)N\N=C/c1ccc(N(C)C)cc1

InChI:

InChI=1/C19H18FN5O/c1-25(2)16-9-3-13(4-10-16)12-21-24-19(26)18-11-17(22-23-18)14-5-7-15(20)8-6-14/h3-12H,1-2H3,(H,22,23)(H,24,26)/b21-12-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=137.982 kcal/mol

Physical Properties
Molecular Weight: 351.385 g/mol	logS: -4.74468	SlogP: 3.0457	Reactive groups: 0

Topological Properties
Globularity: 0.0198583	Sterimol/B1: 2.18627	Sterimol/B2: 2.2502	Sterimol/B3: 3.68001
Sterimol/B4: 8.57802	Sterimol/L: 18.7684

Surface and Volume Properties
Accessible surface: 615.507	Positive charged surface: 380.584	Negative charged surface: 234.923	Volume: 331
Hydrophobic surface: 475.802	Hydrophilic surface: 139.705

Pharmacophoric Properties
Hydrogen bond donors: 3	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.