MMsINC Database Search


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MMsINC code: MMs01582950

Type: Neutral
Formula: C₇H₇N₆+

SMILES:

[nH+]1c2n(cc1CN=[N+]=[N-])C=CC=N2

InChI:

InChI=1/C7H6N6/c8-12-10-4-6-5-13-3-1-2-9-7(13)11-6/h1-3,5H,4H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-6.00575 kcal/mol

Physical Properties
Molecular Weight: 175.175 g/mol	logS: -1.33131	SlogP: 1.5655	Reactive groups: 1

Topological Properties
Globularity: 0.0100397	Sterimol/B1: 2.37684	Sterimol/B2: 2.37799	Sterimol/B3: 3.69929
Sterimol/B4: 3.75245	Sterimol/L: 13.4753

Surface and Volume Properties
Accessible surface: 366.568	Positive charged surface: 247.644	Negative charged surface: 118.925	Volume: 157.5
Hydrophobic surface: 149.365	Hydrophilic surface: 217.203

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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

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Ions/Tautomers related molecules

MMs01582951
ENAMINE-ZINC05071651