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IBS-ZINC00501181

MMsINC code: MMs01741313

Type: Tautomer
Formula: C₇H₈N₅+

SMILES:

[n+]1(ccccc1-c1[nH]nnn1)C

InChI:

InChI=1/C7H7N5/c1-12-5-3-2-4-6(12)7-8-10-11-9-7/h2-5H,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.7402 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 162.176 g/mol	logS: -0.6014	SlogP: 0.0504	Reactive groups: 0

Topological Properties
Globularity: 0.0193122	Sterimol/B1: 2.09098	Sterimol/B2: 2.24749	Sterimol/B3: 2.5027
Sterimol/B4: 6.12438	Sterimol/L: 10.7634

Surface and Volume Properties
Accessible surface: 328.096	Positive charged surface: 199.22	Negative charged surface: 95.0067	Volume: 148.375
Hydrophobic surface: 215.366	Hydrophilic surface: 112.73

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 1
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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Parent related molecule:

MMs01741312
IBS-ZINC00501181