MMsINC Database Search


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MMsINC code: MMs02702776

Type: Neutral
Formula: C₁₇H₁₄FN₃

SMILES:

Fc1cc2c(n(c3nc4c(nc23)cccc4)C(C)C)cc1

InChI:

InChI=1/C17H14FN3/c1-10(2)21-15-8-7-11(18)9-12(15)16-17(21)20-14-6-4-3-5-13(14)19-16/h3-10H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.8887 kcal/mol

Physical Properties
Molecular Weight: 279.318 g/mol	logS: -5.34249	SlogP: 4.5532	Reactive groups: 0

Topological Properties
Globularity: 0.0595161	Sterimol/B1: 2.37367	Sterimol/B2: 2.53317	Sterimol/B3: 4.87553
Sterimol/B4: 8.33441	Sterimol/L: 13.8922

Surface and Volume Properties
Accessible surface: 495.853	Positive charged surface: 274.476	Negative charged surface: 215.257	Volume: 268.125
Hydrophobic surface: 421.235	Hydrophilic surface: 74.618

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.