MMsINC Database Search


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MMsINC code: MMs01661237

Type: Neutral
Formula: C₁₈H₁₂F₃N₅O

SMILES:

FC(F)(F)c1[nH]c2c(n1)cccc2-c1nn(C(=O)c2ccncc2)c(c1)C

InChI:

InChI=1/C18H12F3N5O/c1-10-9-14(25-26(10)16(27)11-5-7-22-8-6-11)12-3-2-4-13-15(12)24-17(23-13)18(19,20)21/h2-9H,1H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.568 kcal/mol

Physical Properties
Molecular Weight: 371.322 g/mol	logS: -4.62864	SlogP: 4.14862	Reactive groups: 0

Topological Properties
Globularity: 0.0119497	Sterimol/B1: 2.36162	Sterimol/B2: 2.51206	Sterimol/B3: 2.69599
Sterimol/B4: 9.71881	Sterimol/L: 14.1102

Surface and Volume Properties
Accessible surface: 541.775	Positive charged surface: 269.018	Negative charged surface: 272.757	Volume: 308.625
Hydrophobic surface: 358.014	Hydrophilic surface: 183.761

Pharmacophoric Properties
Hydrogen bond donors: 2	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.