MMsINC Database Search


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MMsINC code: MMs01521384

Type: Neutral
Formula: C₁₇H₁₄FN₃O₂

SMILES:

Fc1cc(NC(=O)COc2ncnc3c2cccc3)c(cc1)C

InChI:

InChI=1/C17H14FN3O2/c1-11-6-7-12(18)8-15(11)21-16(22)9-23-17-13-4-2-3-5-14(13)19-10-20-17/h2-8,10H,9H2,1H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.4344 kcal/mol

Physical Properties
Molecular Weight: 311.316 g/mol	logS: -4.94794	SlogP: 3.09482	Reactive groups: 0

Topological Properties
Globularity: 0.0138748	Sterimol/B1: 2.21768	Sterimol/B2: 3.20329	Sterimol/B3: 3.27784
Sterimol/B4: 6.92559	Sterimol/L: 16.8189

Surface and Volume Properties
Accessible surface: 553.031	Positive charged surface: 328.534	Negative charged surface: 218.815	Volume: 283.125
Hydrophobic surface: 444.939	Hydrophilic surface: 108.092

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