MMsINC Database Search


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MMsINC code: MMs00508982

Type: Neutral
Formula: C₂₁H₁₇FN₆O₂

SMILES:

Fc1ccc(cc1)C=1N(c2n(c3c(n2)N(C)C(=O)N(C)C3=O)C=1)Cc1ncccc1

InChI:

InChI=1/C21H17FN6O2/c1-25-18-17(19(29)26(2)21(25)30)28-12-16(13-6-8-14(22)9-7-13)27(20(28)24-18)11-15-5-3-4-10-23-15/h3-10,12H,11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.2321 kcal/mol

Physical Properties
Molecular Weight: 404.405 g/mol	logS: -4.43	SlogP: 3.3012	Reactive groups: 0

Topological Properties
Globularity: 0.102841	Sterimol/B1: 2.82089	Sterimol/B2: 4.37921	Sterimol/B3: 5.00261
Sterimol/B4: 6.94115	Sterimol/L: 15.9441

Surface and Volume Properties
Accessible surface: 635.043	Positive charged surface: 423.347	Negative charged surface: 211.696	Volume: 359.875
Hydrophobic surface: 524.97	Hydrophilic surface: 110.073

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.