MMsINC Database Search


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MMsINC code: MMs02713235

Type: Neutral
Formula: C₁₉H₂₀FN₃O

SMILES:

Fc1ccc(cc1)C1=NN(C(=O)C)C(C1)c1ccc(N(C)C)cc1

InChI:

InChI=1/C19H20FN3O/c1-13(24)23-19(15-6-10-17(11-7-15)22(2)3)12-18(21-23)14-4-8-16(20)9-5-14/h4-11,19H,12H2,1-3H3/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.185 kcal/mol

Physical Properties
Molecular Weight: 325.387 g/mol	logS: -3.99147	SlogP: 3.6848	Reactive groups: 0

Topological Properties
Globularity: 0.122785	Sterimol/B1: 2.40608	Sterimol/B2: 3.60154	Sterimol/B3: 4.78004
Sterimol/B4: 9.07754	Sterimol/L: 16.4266

Surface and Volume Properties
Accessible surface: 585.574	Positive charged surface: 382.655	Negative charged surface: 202.919	Volume: 319.875
Hydrophobic surface: 546.642	Hydrophilic surface: 38.932

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.