MMsINC Database Search


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MMsINC code: MMs00452531

Type: Neutral
Formula: C₂₁H₂₀FN₅

SMILES:

Fc1ccccc1N1CCN(CC1)c1ncnc2c1[nH]c1c2cc(cc1)C

InChI:

InChI=1/C21H20FN5/c1-14-6-7-17-15(12-14)19-20(25-17)21(24-13-23-19)27-10-8-26(9-11-27)18-5-3-2-4-16(18)22/h2-7,12-13,25H,8-11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=178.328 kcal/mol

Physical Properties
Molecular Weight: 361.424 g/mol	logS: -5.27128	SlogP: 3.88522	Reactive groups: 0

Topological Properties
Globularity: 0.03479	Sterimol/B1: 3.63653	Sterimol/B2: 3.6563	Sterimol/B3: 3.65784
Sterimol/B4: 6.84066	Sterimol/L: 19.0969

Surface and Volume Properties
Accessible surface: 617.078	Positive charged surface: 398.145	Negative charged surface: 213.305	Volume: 342.75
Hydrophobic surface: 518.604	Hydrophilic surface: 98.474

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.