MMsINC Database Search


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MMsINC code: MMs00204593

Type: Neutral
Formula: C₂₁H₁₇FN₄O

SMILES:

Fc1cc2c(N=C(NN=C2c2ccc(OCC)cc2)c2cccnc2)cc1

InChI:

InChI=1/C21H17FN4O/c1-2-27-17-8-5-14(6-9-17)20-18-12-16(22)7-10-19(18)24-21(26-25-20)15-4-3-11-23-13-15/h3-13H,2H2,1H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=134.417 kcal/mol

Physical Properties
Molecular Weight: 360.392 g/mol	logS: -5.29241	SlogP: 4.0533	Reactive groups: 0

Topological Properties
Globularity: 0.0659029	Sterimol/B1: 2.9007	Sterimol/B2: 3.6611	Sterimol/B3: 4.37253
Sterimol/B4: 8.11854	Sterimol/L: 18.0798

Surface and Volume Properties
Accessible surface: 625.418	Positive charged surface: 396.921	Negative charged surface: 228.497	Volume: 338.5
Hydrophobic surface: 531.419	Hydrophilic surface: 93.999

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.