MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs03436706

Type: Neutral
Formula: C₁₇H₁₇FN₅O+

SMILES:

Fc1cc2c3N=CN(CCC[n+]4cc[nH]c4)C(=O)c3n(c2cc1)C

InChI:

InChI=1/C17H16FN5O/c1-21-14-4-3-12(18)9-13(14)15-16(21)17(24)23(11-20-15)7-2-6-22-8-5-19-10-22/h3-5,8-11H,2,6-7H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.4164 kcal/mol

Physical Properties
Molecular Weight: 326.355 g/mol	logS: -3.0835	SlogP: 2.7645	Reactive groups: 0

Topological Properties
Globularity: 0.0742058	Sterimol/B1: 1.969	Sterimol/B2: 3.4915	Sterimol/B3: 4.19545
Sterimol/B4: 7.03042	Sterimol/L: 17.0511

Surface and Volume Properties
Accessible surface: 570.024	Positive charged surface: 427.288	Negative charged surface: 137.175	Volume: 302.125
Hydrophobic surface: 401.288	Hydrophilic surface: 168.736

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 2
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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.