MMsINC Database Search


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

MMsINC code: MMs02382240

Type: Neutral
Formula: C₁₀H₁₃N₇+2

SMILES:

[nH+]1c[nH]cc1CCNc1ncnc2[nH+]c[nH]c12

InChI:

InChI=1/C10H11N7/c1(7-3-11-4-13-7)2-12-9-8-10(15-5-14-8)17-6-16-9/h3-6H,1-2H2,(H,11,13)(H2,12,14,15,16,17)/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.5504 kcal/mol

Physical Properties
Molecular Weight: 231.263 g/mol	logS: -2.11739	SlogP: -0.43123	Reactive groups: 0

Topological Properties
Globularity: 0.045504	Sterimol/B1: 2.55916	Sterimol/B2: 3.55458	Sterimol/B3: 4.43086
Sterimol/B4: 5.1132	Sterimol/L: 14.8403

Surface and Volume Properties
Accessible surface: 460.024	Positive charged surface: 423.082	Negative charged surface: 36.9411	Volume: 217.375
Hydrophobic surface: 155.802	Hydrophilic surface: 304.222

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 5
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

MMs02382241
NCID-ZINC03954290