MMsINC Database Search


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MMsINC code: MMs00273715

Type: Neutral
Formula: C₁₆H₁₈FN₅O₂

SMILES:

Fc1ccc(cc1)Cn1c2c(nc1NCCC)N(C)C(=O)NC2=O

InChI:

InChI=1/C16H18FN5O2/c1-3-8-18-15-19-13-12(14(23)20-16(24)21(13)2)22(15)9-10-4-6-11(17)7-5-10/h4-7H,3,8-9H2,1-2H3,(H,18,19)(H,20,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-10.8827 kcal/mol

Physical Properties
Molecular Weight: 331.351 g/mol	logS: -3.78438	SlogP: 2.4584	Reactive groups: 0

Topological Properties
Globularity: 0.120776	Sterimol/B1: 3.50303	Sterimol/B2: 4.01844	Sterimol/B3: 5.33721
Sterimol/B4: 7.9044	Sterimol/L: 13.9466

Surface and Volume Properties
Accessible surface: 557.426	Positive charged surface: 370.005	Negative charged surface: 187.42	Volume: 302.625
Hydrophobic surface: 387.939	Hydrophilic surface: 169.487

Pharmacophoric Properties
Hydrogen bond donors: 2	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.