MMsINC Database Search


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

MMsINC code: MMs02329322

Type: Neutral
Formula: C₁₄H₁₅N₈+

SMILES:

[NH2+]=C(NC)c1nc2c(nc(nc2N)-c2ccccc2)nc1N

InChI:

InChI=1/C14H14N8/c1-18-10(15)8-11(16)21-14-9(19-8)12(17)20-13(22-14)7-5-3-2-4-6-7/h2-6H,1H3,(H2,15,18)(H4,16,17,20,21,22)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.9278 kcal/mol

Physical Properties
Molecular Weight: 295.33 g/mol	logS: -4.04936	SlogP: -1.0237	Reactive groups: 0

Topological Properties
Globularity: 0.0108605	Sterimol/B1: 2.36532	Sterimol/B2: 2.81196	Sterimol/B3: 4.82309
Sterimol/B4: 4.90507	Sterimol/L: 17.3022

Surface and Volume Properties
Accessible surface: 541.436	Positive charged surface: 387.861	Negative charged surface: 147.547	Volume: 275.75
Hydrophobic surface: 250.312	Hydrophilic surface: 291.124

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 2
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

MMs02329323
NCID-ZINC01699120