MMsINC Database Search


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MMsINC code: MMs00728981

Type: Neutral
Formula: C₁₇H₂₀FN₅O₃

SMILES:

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

InChI:

InChI=1/C17H20FN5O3/c1-21-13-14(20-16(21)19-7-4-8-24)22(2)17(26)23(15(13)25)10-11-5-3-6-12(18)9-11/h3,5-6,9,24H,4,7-8,10H2,1-2H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-5.06739 kcal/mol

Physical Properties
Molecular Weight: 361.377 g/mol	logS: -3.14864	SlogP: 2.1913	Reactive groups: 0

Topological Properties
Globularity: 0.0714128	Sterimol/B1: 1.97041	Sterimol/B2: 2.8393	Sterimol/B3: 5.26561
Sterimol/B4: 8.12707	Sterimol/L: 18.1028

Surface and Volume Properties
Accessible surface: 611.08	Positive charged surface: 449.046	Negative charged surface: 162.034	Volume: 328.375
Hydrophobic surface: 459.754	Hydrophilic surface: 151.326

Pharmacophoric Properties
Hydrogen bond donors: 2	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.