MMsINC Database Search


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MMsINC code: MMs00128072

Type: Neutral
Formula: C₉H₉N₆+

SMILES:

[nH+]1c2c([nH]c1Nn1cnnc1)cccc2

InChI:

InChI=1/C9H8N6/c1-2-4-8-7(3-1)12-9(13-8)14-15-5-10-11-6-15/h1-6H,(H2,12,13,14)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-4.96455 kcal/mol

Physical Properties
Molecular Weight: 201.213 g/mol	logS: -2.39559	SlogP: 0.4487	Reactive groups: 0

Topological Properties
Globularity: 0.0633749	Sterimol/B1: 3.60166	Sterimol/B2: 3.60283	Sterimol/B3: 3.70032
Sterimol/B4: 4.25718	Sterimol/L: 12.3979

Surface and Volume Properties
Accessible surface: 397.694	Positive charged surface: 261.874	Negative charged surface: 135.821	Volume: 186.625
Hydrophobic surface: 251.795	Hydrophilic surface: 145.899

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

MMs00128073
ASINEX-ZINC00386455