MMsINC Database Search


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

MMsINC code: MMs02241450

Type: Neutral
Formula: C₁₉H₁₅FN₄

SMILES:

Fc1ccc(Nc2nc(nc3[nH]cc(c23)-c2ccccc2)C)cc1

InChI:

InChI=1/C19H15FN4/c1-12-22-18-17(16(11-21-18)13-5-3-2-4-6-13)19(23-12)24-15-9-7-14(20)8-10-15/h2-11H,1H3,(H2,21,22,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.1673 kcal/mol

Physical Properties
Molecular Weight: 318.355 g/mol	logS: -6.45993	SlogP: 4.81602	Reactive groups: 0

Topological Properties
Globularity: 0.0649732	Sterimol/B1: 2.57156	Sterimol/B2: 2.572	Sterimol/B3: 3.50841
Sterimol/B4: 9.12717	Sterimol/L: 13.188

Surface and Volume Properties
Accessible surface: 546.066	Positive charged surface: 310.464	Negative charged surface: 231.041	Volume: 302.25
Hydrophobic surface: 464.901	Hydrophilic surface: 81.165

Pharmacophoric Properties
Hydrogen bond donors: 3	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.