MMsINC Database Search


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MMsINC code: MMs02274205

Type: Neutral
Formula: C₆H₈N₅+

SMILES:

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

InChI:

InChI=1/C6H7N5/c1-3-10-5(7)4-6(11-3)9-2-8-4/h2H,1H3,(H3,7,8,9,10,11)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=1.80786 kcal/mol

Physical Properties
Molecular Weight: 150.165 g/mol	logS: -1.47198	SlogP: -0.33738	Reactive groups: 0

Topological Properties
Globularity: 0.0166483	Sterimol/B1: 2.12171	Sterimol/B2: 2.52064	Sterimol/B3: 3.5669
Sterimol/B4: 5.22382	Sterimol/L: 10.3554

Surface and Volume Properties
Accessible surface: 328.766	Positive charged surface: 263.509	Negative charged surface: 65.257	Volume: 137.5
Hydrophobic surface: 109.721	Hydrophilic surface: 219.045

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

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Ions/Tautomers related molecules

MMs02274206
NCID-ZINC01628368