MMsINC Database Search


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

MMsINC code: MMs02438515

Type: Neutral
Formula: C₁₄H₁₇N₅

SMILES:

n1c(C)c(N=Nc2c(cccc2C)C)c(nc1N)C

InChI:

InChI=1/C14H17N5/c1-8-6-5-7-9(2)12(8)18-19-13-10(3)16-14(15)17-11(13)4/h5-7H,1-4H3,(H2,15,16,17)/b19-18+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.7496 kcal/mol

Physical Properties
Molecular Weight: 255.325 g/mol	logS: -3.45088	SlogP: 3.70788	Reactive groups: 0

Topological Properties
Globularity: 0.0223936	Sterimol/B1: 2.17737	Sterimol/B2: 2.52556	Sterimol/B3: 2.9036
Sterimol/B4: 7.28569	Sterimol/L: 14.6993

Surface and Volume Properties
Accessible surface: 481.514	Positive charged surface: 311.616	Negative charged surface: 169.899	Volume: 256.125
Hydrophobic surface: 375.39	Hydrophilic surface: 106.124

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.