MMsINC Database Search


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MMsINC code: MMs01849672

Type: Neutral
Formula: C₁₇H₂₀FN₅O₃

SMILES:

Fc1cc(ccc1)CN1C(=O)c2n(C)c(nc2N(C)C1=O)N(CCO)C

InChI:

InChI=1/C17H20FN5O3/c1-20(7-8-24)16-19-14-13(21(16)2)15(25)23(17(26)22(14)3)10-11-5-4-6-12(18)9-11/h4-6,9,24H,7-8,10H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.3217 kcal/mol

Physical Properties
Molecular Weight: 361.377 g/mol	logS: -3.07782	SlogP: 1.8255	Reactive groups: 0

Topological Properties
Globularity: 0.113642	Sterimol/B1: 2.51749	Sterimol/B2: 2.76919	Sterimol/B3: 5.34525
Sterimol/B4: 7.72975	Sterimol/L: 15.4255

Surface and Volume Properties
Accessible surface: 595.243	Positive charged surface: 446.657	Negative charged surface: 148.587	Volume: 324.5
Hydrophobic surface: 470.983	Hydrophilic surface: 124.26

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.