MMsINC Database Search


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MMsINC code: MMs01923433

Type: Neutral
Formula: C₂₀H₁₈FN₇O₂

SMILES:

Fc1cc(ccc1)CN1C(=O)c2n(C)c(nc2N(C)C1=O)N\N=C\c1ccncc1

InChI:

InChI=1/C20H18FN7O2/c1-26-16-17(24-19(26)25-23-11-13-6-8-22-9-7-13)27(2)20(30)28(18(16)29)12-14-4-3-5-15(21)10-14/h3-11H,12H2,1-2H3,(H,24,25)/b23-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.9197 kcal/mol

Physical Properties
Molecular Weight: 407.409 g/mol	logS: -3.71684	SlogP: 3.238	Reactive groups: 0

Topological Properties
Globularity: 0.05602	Sterimol/B1: 1.969	Sterimol/B2: 2.9162	Sterimol/B3: 5.29061
Sterimol/B4: 8.24527	Sterimol/L: 19.425

Surface and Volume Properties
Accessible surface: 664.697	Positive charged surface: 470.443	Negative charged surface: 194.253	Volume: 364.25
Hydrophobic surface: 523.115	Hydrophilic surface: 141.582

Pharmacophoric Properties
Hydrogen bond donors: 1	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.