MMsINC Database Search


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MMsINC code: MMs02274214

Type: Neutral
Formula: C₁₁H₁₀N₅+

SMILES:

[nH+]1c2nc(nc(N)c2[nH]c1)-c1ccccc1

InChI:

InChI=1/C11H9N5/c12-9-8-11(14-6-13-8)16-10(15-9)7-4-2-1-3-5-7/h1-6H,(H3,12,13,14,15,16)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.6667 kcal/mol

Physical Properties
Molecular Weight: 212.236 g/mol	logS: -4.16535	SlogP: 1.0212	Reactive groups: 0

Topological Properties
Globularity: 1.56848e-08	Sterimol/B1: 2.097	Sterimol/B2: 2.09811	Sterimol/B3: 4.1
Sterimol/B4: 4.89969	Sterimol/L: 13.5054

Surface and Volume Properties
Accessible surface: 418.886	Positive charged surface: 294.708	Negative charged surface: 118.643	Volume: 200.25
Hydrophobic surface: 211.616	Hydrophilic surface: 207.27

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 3
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

MMs02274215
NCID-ZINC01628375