MMsINC Database Search


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

MMsINC code: MMs02626469

Type: Neutral
Formula: C₁₇H₁₇FN₄O

SMILES:

Fc1c2n(c3c(c2ccc1)C(=O)N(CC3)Cc1[nH]cnc1C)C

InChI:

InChI=1/C17H17FN4O/c1-10-13(20-9-19-10)8-22-7-6-14-15(17(22)23)11-4-3-5-12(18)16(11)21(14)2/h3-5,9H,6-8H2,1-2H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.3227 kcal/mol

Physical Properties
Molecular Weight: 312.348 g/mol	logS: -3.07913	SlogP: 3.17299	Reactive groups: 0

Topological Properties
Globularity: 0.0752954	Sterimol/B1: 2.18124	Sterimol/B2: 3.33752	Sterimol/B3: 4.77533
Sterimol/B4: 6.63695	Sterimol/L: 13.7833

Surface and Volume Properties
Accessible surface: 520.336	Positive charged surface: 362.697	Negative charged surface: 152.091	Volume: 288.75
Hydrophobic surface: 442.64	Hydrophilic surface: 77.696

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.