MMsINC Database Search


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MMsINC code: MMs01694877

Type: Neutral
Formula: C₁₇H₁₈F₃N₃O₂

SMILES:

FC(F)(F)CN(C(C)C1CC1)C(=O)CC1=NNC(=O)c2c1cccc2

InChI:

InChI=1/C17H18F3N3O2/c1-10(11-6-7-11)23(9-17(18,19)20)15(24)8-14-12-4-2-3-5-13(12)16(25)22-21-14/h2-5,10-11H,6-9H2,1H3,(H,22,25)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.683 kcal/mol

Physical Properties
Molecular Weight: 353.344 g/mol	logS: -4.17886	SlogP: 3.1335	Reactive groups: 0

Topological Properties
Globularity: 0.0750479	Sterimol/B1: 2.34142	Sterimol/B2: 5.01879	Sterimol/B3: 5.2973
Sterimol/B4: 5.41753	Sterimol/L: 15.8473

Surface and Volume Properties
Accessible surface: 549.563	Positive charged surface: 299.052	Negative charged surface: 250.511	Volume: 307.25
Hydrophobic surface: 307.322	Hydrophilic surface: 242.241

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.