MMsINC Database Search


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MMsINC code: MMs00878081

Type: Neutral
Formula: C₂₁H₁₇FN₄O₃

SMILES:

Fc1ccc(cc1)-c1onc(c1)C(=O)NC=1C(=O)N(N(C)C=1C)c1ccccc1

InChI:

InChI=1/C21H17FN4O3/c1-13-19(21(28)26(25(13)2)16-6-4-3-5-7-16)23-20(27)17-12-18(29-24-17)14-8-10-15(22)11-9-14/h3-12H,1-2H3,(H,23,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=150.137 kcal/mol

Physical Properties
Molecular Weight: 392.39 g/mol	logS: -5.47687	SlogP: 3.3356	Reactive groups: 0

Topological Properties
Globularity: 0.0250559	Sterimol/B1: 2.1767	Sterimol/B2: 2.54962	Sterimol/B3: 3.6326
Sterimol/B4: 8.90005	Sterimol/L: 20.4302

Surface and Volume Properties
Accessible surface: 650.319	Positive charged surface: 347.795	Negative charged surface: 302.524	Volume: 355.125
Hydrophobic surface: 548.929	Hydrophilic surface: 101.39

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.