MMsINC Database Search


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MMsINC code: MMs03926299

Type: Neutral
Formula: C₆H₉N₃

SMILES:

n1cc(cc(N)c1N)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.1219 kcal/mol

Physical Properties
Molecular Weight: 123.159 g/mol	logS: -0.04023	SlogP: 0.55442	Reactive groups: 0

Topological Properties
Globularity: 0.0179868	Sterimol/B1: 2.10124	Sterimol/B2: 2.51196	Sterimol/B3: 3.62344
Sterimol/B4: 3.9087	Sterimol/L: 9.48288

Surface and Volume Properties
Accessible surface: 301.553	Positive charged surface: 221.314	Negative charged surface: 80.2383	Volume: 125.25
Hydrophobic surface: 164.948	Hydrophilic surface: 136.605

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.