MMsINC Database Search


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

MMsINC code: MMs03901696

Type: Neutral
Formula: C₁₉H₁₇N₅

SMILES:

[nH]1c2c(cccc2)c(C(Nc2ncccn2)c2ccncc2)c1C

InChI:

InChI=1/C19H17N5/c1-13-17(15-5-2-3-6-16(15)23-13)18(14-7-11-20-12-8-14)24-19-21-9-4-10-22-19/h2-12,18,23H,1H3,(H,21,22,24)/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.7007 kcal/mol

Physical Properties
Molecular Weight: 315.38 g/mol	logS: -3.56689	SlogP: 3.95832	Reactive groups: 0

Topological Properties
Globularity: 0.351398	Sterimol/B1: 2.41332	Sterimol/B2: 2.95216	Sterimol/B3: 7.45245
Sterimol/B4: 8.0375	Sterimol/L: 14.2957

Surface and Volume Properties
Accessible surface: 555.17	Positive charged surface: 387.646	Negative charged surface: 164.396	Volume: 310.625
Hydrophobic surface: 479.718	Hydrophilic surface: 75.452

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.