MMsINC Database Search


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MMsINC code: MMs02073598

Type: Neutral
Formula: C₁₈H₁₉FN₆O₃

SMILES:

Fc1ccc(cc1)C1=NN(c2n(c3c(n2)N(C)C(=O)N(C)C3=O)C1)CCOC

InChI:

InChI=1/C18H19FN6O3/c1-22-15-14(16(26)23(2)18(22)27)24-10-13(11-4-6-12(19)7-5-11)21-25(8-9-28-3)17(24)20-15/h4-7H,8-10H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.4139 kcal/mol

Physical Properties
Molecular Weight: 386.387 g/mol	logS: -3.87294	SlogP: 1.8011	Reactive groups: 0

Topological Properties
Globularity: 0.0608998	Sterimol/B1: 3.34972	Sterimol/B2: 3.9675	Sterimol/B3: 4.94691
Sterimol/B4: 7.95595	Sterimol/L: 15.6158

Surface and Volume Properties
Accessible surface: 629.901	Positive charged surface: 469.341	Negative charged surface: 160.56	Volume: 342
Hydrophobic surface: 512.046	Hydrophilic surface: 117.855

Pharmacophoric Properties
Hydrogen bond donors: 0	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.