MMsINC Database Search


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MMsINC code: MMs02684802

Type: Neutral
Formula: C₉H₁₂N₃+

SMILES:

[n+]1(c2ncccc2n(C)c1C)C

InChI:

InChI=1/C9H12N3/c1-7-11(2)8-5-4-6-10-9(8)12(7)3/h4-6H,1-3H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.357 kcal/mol

Physical Properties
Molecular Weight: 162.216 g/mol	logS: -1.53942	SlogP: 1.42462	Reactive groups: 0

Topological Properties
Globularity: 0.0400515	Sterimol/B1: 2.51211	Sterimol/B2: 2.51827	Sterimol/B3: 4.36375
Sterimol/B4: 4.7914	Sterimol/L: 10.4695

Surface and Volume Properties
Accessible surface: 359.892	Positive charged surface: 294.227	Negative charged surface: 65.6646	Volume: 171.5
Hydrophobic surface: 283.07	Hydrophilic surface: 76.822

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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: no related molecules available.