MMsINC Database Search


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MMsINC code: MMs02294745

Type: Neutral
Formula: C₆H₈N₅+

SMILES:

[nH+]1c2ncncc2[nH]c1NC

InChI:

InChI=1/C6H7N5/c1-7-6-10-4-2-8-3-9-5(4)11-6/h2-3H,1H3,(H2,7,8,9,10,11)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-24.6802 kcal/mol

Physical Properties
Molecular Weight: 150.165 g/mol	logS: -1.84575	SlogP: -0.1863	Reactive groups: 0

Topological Properties
Globularity: 0.0136693	Sterimol/B1: 2.38751	Sterimol/B2: 2.38763	Sterimol/B3: 3.62997
Sterimol/B4: 4.0719	Sterimol/L: 11.6283

Surface and Volume Properties
Accessible surface: 327.89	Positive charged surface: 282.779	Negative charged surface: 45.111	Volume: 140
Hydrophobic surface: 126.499	Hydrophilic surface: 201.391

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

MMs02294746
NCID-ZINC01656234