MMsINC Database Search


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MMsINC code: MMs03378439

Type: Neutral
Formula: C₉H₁₂N₃O+

SMILES:

O(N)Cc1[n+](c2c([nH]1)cccc2)C

InChI:

InChI=1/C9H11N3O/c1-12-8-5-3-2-4-7(8)11-9(12)6-13-10/h2-5H,6,10H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.9759 kcal/mol

Physical Properties
Molecular Weight: 178.215 g/mol	logS: -1.70814	SlogP: 1.0083	Reactive groups: 0

Topological Properties
Globularity: 0.0191932	Sterimol/B1: 2.02131	Sterimol/B2: 2.4353	Sterimol/B3: 2.51302
Sterimol/B4: 6.75845	Sterimol/L: 12.6178

Surface and Volume Properties
Accessible surface: 386.151	Positive charged surface: 283.902	Negative charged surface: 102.248	Volume: 176.625
Hydrophobic surface: 235.199	Hydrophilic surface: 150.952

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