MMsINC Database Search


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

MMsINC code: MMs03542247

Type: Neutral
Formula: C₁₅H₁₇N₅

SMILES:

[nH]1c2ncnc(NCCCCc3ccccc3)c2nc1

InChI:

InChI=1/C15H17N5/c1-2-6-12(7-3-1)8-4-5-9-16-14-13-15(18-10-17-13)20-11-19-14/h1-3,6-7,10-11H,4-5,8-9H2,(H2,16,17,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.7942 kcal/mol

Physical Properties
Molecular Weight: 267.336 g/mol	logS: -4.12602	SlogP: 2.78767	Reactive groups: 0

Topological Properties
Globularity: 0.0403148	Sterimol/B1: 3.61719	Sterimol/B2: 3.61802	Sterimol/B3: 4.2826
Sterimol/B4: 4.61681	Sterimol/L: 18.0326

Surface and Volume Properties
Accessible surface: 540.735	Positive charged surface: 400.99	Negative charged surface: 139.744	Volume: 269.75
Hydrophobic surface: 402.713	Hydrophilic surface: 138.022

Pharmacophoric Properties
Hydrogen bond donors: 4	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.