MMsINC Database Search


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MMsINC code: MMs00421881

Type: Neutral
Formula: C₁₉H₁₇FN₆

SMILES:

Fc1cc(Nc2nc(nc3n(nnc23)Cc2ccccc2)C)c(cc1)C

InChI:

InChI=1/C19H17FN6/c1-12-8-9-15(20)10-16(12)23-18-17-19(22-13(2)21-18)26(25-24-17)11-14-6-4-3-5-7-14/h3-10H,11H2,1-2H3,(H,21,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.9355 kcal/mol

Physical Properties
Molecular Weight: 348.385 g/mol	logS: -4.86525	SlogP: 4.03554	Reactive groups: 0

Topological Properties
Globularity: 0.0778881	Sterimol/B1: 2.05443	Sterimol/B2: 3.60849	Sterimol/B3: 4.6422
Sterimol/B4: 8.18739	Sterimol/L: 16.4302

Surface and Volume Properties
Accessible surface: 599.331	Positive charged surface: 340.476	Negative charged surface: 258.855	Volume: 326
Hydrophobic surface: 505.207	Hydrophilic surface: 94.124

Pharmacophoric Properties
Hydrogen bond donors: 1	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.