MMsINC Database Search


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MMsINC code: MMs02046010

Type: Neutral
Formula: C₁₄H₁₂FN₅

SMILES:

Fc1ccc(-n2ncc3c2ncnc3NCC=C)cc1

InChI:

InChI=1/C14H12FN5/c1-2-7-16-13-12-8-19-20(14(12)18-9-17-13)11-5-3-10(15)4-6-11/h2-6,8-9H,1,7H2,(H,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.8121 kcal/mol

Physical Properties
Molecular Weight: 269.283 g/mol	logS: -3.95176	SlogP: 2.5525	Reactive groups: 0

Topological Properties
Globularity: 0.0217982	Sterimol/B1: 2.39846	Sterimol/B2: 3.30069	Sterimol/B3: 3.53648
Sterimol/B4: 5.24054	Sterimol/L: 17.2576

Surface and Volume Properties
Accessible surface: 498.947	Positive charged surface: 307.521	Negative charged surface: 186.4	Volume: 248.875
Hydrophobic surface: 359.367	Hydrophilic surface: 139.58

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.