MMsINC Database Search


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MMsINC code: MMs01651597

Type: Neutral
Formula: C₂₀H₁₅F₃N₆O

SMILES:

FC(F)(F)c1ccccc1-n1nc(c2c1nc(cc2C(=O)NN)-c1ccncc1)C

InChI:

InChI=1/C20H15F3N6O/c1-11-17-13(19(30)27-24)10-15(12-6-8-25-9-7-12)26-18(17)29(28-11)16-5-3-2-4-14(16)20(21,22)23/h2-10H,24H2,1H3,(H,27,30)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=157.407 kcal/mol

Physical Properties
Molecular Weight: 412.375 g/mol	logS: -6.10342	SlogP: 3.72472	Reactive groups: 0

Topological Properties
Globularity: 0.0163905	Sterimol/B1: 2.10708	Sterimol/B2: 2.52519	Sterimol/B3: 2.85541
Sterimol/B4: 11.1713	Sterimol/L: 14.4812

Surface and Volume Properties
Accessible surface: 601.37	Positive charged surface: 322.993	Negative charged surface: 266.839	Volume: 347.125
Hydrophobic surface: 381.28	Hydrophilic surface: 220.09

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.