MMsINC Database Search


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

MMsINC code: MMs00917760

Type: Neutral
Formula: C₁₅H₁₆N₆

SMILES:

[nH]1nc(N)c2c1nc(nc2-c1ccccc1)N1CCCC1

InChI:

InChI=1/C15H16N6/c16-13-11-12(10-6-2-1-3-7-10)17-15(18-14(11)20-19-13)21-8-4-5-9-21/h1-3,6-7H,4-5,8-9H2,(H3,16,17,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.3177 kcal/mol

Physical Properties
Molecular Weight: 280.335 g/mol	logS: -4.84381	SlogP: 2.2023	Reactive groups: 0

Topological Properties
Globularity: 0.0606089	Sterimol/B1: 2.64538	Sterimol/B2: 3.08865	Sterimol/B3: 3.27076
Sterimol/B4: 7.77051	Sterimol/L: 14.1366

Surface and Volume Properties
Accessible surface: 510.028	Positive charged surface: 362.25	Negative charged surface: 139.557	Volume: 267.5
Hydrophobic surface: 357.942	Hydrophilic surface: 152.086

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.