MMsINC Database Search


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MMsINC code: MMs00945199

Type: Neutral
Formula: C₁₇H₁₉FN₄O

SMILES:

Fc1cc(NC(=O)CN2CCN(CC2)c2ncccc2)ccc1

InChI:

InChI=1/C17H19FN4O/c18-14-4-3-5-15(12-14)20-17(23)13-21-8-10-22(11-9-21)16-6-1-2-7-19-16/h1-7,12H,8-11,13H2,(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=142.093 kcal/mol

Physical Properties
Molecular Weight: 314.364 g/mol	logS: -2.70355	SlogP: 1.9814	Reactive groups: 0

Topological Properties
Globularity: 0.0507729	Sterimol/B1: 2.28312	Sterimol/B2: 2.57003	Sterimol/B3: 4.17028
Sterimol/B4: 6.19576	Sterimol/L: 18.1953

Surface and Volume Properties
Accessible surface: 564.288	Positive charged surface: 390.495	Negative charged surface: 173.793	Volume: 299.375
Hydrophobic surface: 505.367	Hydrophilic surface: 58.921

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

MMs00945200
CHEMDIV-ZINC04730858