MMsINC Database Search


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

MMsINC code: MMs02700980

Type: Neutral
Formula: C₁₉H₁₅FN₄

SMILES:

Fc1cc2c3ncnc(NC4CC4c4ccccc4)c3[nH]c2cc1

InChI:

InChI=1/C19H15FN4/c20-12-6-7-15-14(8-12)17-18(23-15)19(22-10-21-17)24-16-9-13(16)11-4-2-1-3-5-11/h1-8,10,13,16,23H,9H2,(H,21,22,24)/t13-,16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.6846 kcal/mol

Physical Properties
Molecular Weight: 318.355 g/mol	logS: -4.85036	SlogP: 4.2182	Reactive groups: 0

Topological Properties
Globularity: 0.0743077	Sterimol/B1: 2.55769	Sterimol/B2: 3.41295	Sterimol/B3: 4.13359
Sterimol/B4: 8.84588	Sterimol/L: 14.6798

Surface and Volume Properties
Accessible surface: 554.845	Positive charged surface: 319.962	Negative charged surface: 230.002	Volume: 299.125
Hydrophobic surface: 451.737	Hydrophilic surface: 103.108

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

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.