MMsINC Database Search


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MMsINC code: MMs00268599

Type: Neutral
Formula: C₁₇H₁₈FN₅O₂

SMILES:

Fc1ccc(cc1)Cn1c2c(nc1NCC=C)N(C)C(=O)N(C)C2=O

InChI:

InChI=1/C17H18FN5O2/c1-4-9-19-16-20-14-13(15(24)22(3)17(25)21(14)2)23(16)10-11-5-7-12(18)8-6-11/h4-8H,1,9-10H2,2-3H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-0.178388 kcal/mol

Physical Properties
Molecular Weight: 343.362 g/mol	logS: -3.64564	SlogP: 2.5766	Reactive groups: 0

Topological Properties
Globularity: 0.114961	Sterimol/B1: 2.09224	Sterimol/B2: 2.62805	Sterimol/B3: 4.85433
Sterimol/B4: 9.95634	Sterimol/L: 14.7868

Surface and Volume Properties
Accessible surface: 581.198	Positive charged surface: 390.435	Negative charged surface: 190.763	Volume: 315
Hydrophobic surface: 429.087	Hydrophilic surface: 152.111

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.