MMsINC Database Search


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MMsINC code: MMs03480636

Type: Neutral
Formula: C₆H₉N₃

SMILES:

n1cc(N)ccc1NC

InChI:

InChI=1/C6H9N3/c1-8-6-3-2-5(7)4-9-6/h2-4H,7H2,1H3,(H,8,9)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.2961 kcal/mol

Physical Properties
Molecular Weight: 123.159 g/mol	logS: 0.04466	SlogP: 0.7055	Reactive groups: 0

Topological Properties
Globularity: 0.0145913	Sterimol/B1: 2.37489	Sterimol/B2: 2.37522	Sterimol/B3: 3.34051
Sterimol/B4: 3.84055	Sterimol/L: 10.8298

Surface and Volume Properties
Accessible surface: 306.923	Positive charged surface: 246.639	Negative charged surface: 60.2839	Volume: 127.625
Hydrophobic surface: 194.9	Hydrophilic surface: 112.023

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
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: no related molecules available.