MMsINC Database Search


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MMsINC code: MMs00812300

Type: Neutral
Formula: C₈H₁₀N₅+

SMILES:

[nH+]1ccccc1NCn1ncnc1

InChI:

InChI=1/C8H9N5/c1-2-4-10-8(3-1)11-7-13-6-9-5-12-13/h1-6H,7H2,(H,10,11)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.5894 kcal/mol

Physical Properties
Molecular Weight: 176.203 g/mol	logS: -0.20242	SlogP: 0.4282	Reactive groups: 0

Topological Properties
Globularity: 0.00769949	Sterimol/B1: 2.38103	Sterimol/B2: 2.38376	Sterimol/B3: 2.4533
Sterimol/B4: 4.82499	Sterimol/L: 13.0465

Surface and Volume Properties
Accessible surface: 380.865	Positive charged surface: 287.772	Negative charged surface: 93.0932	Volume: 173.125
Hydrophobic surface: 235.816	Hydrophilic surface: 145.049

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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

MMs00812301
CHEMBRIDGE-ZINC04947293