MMsINC Database Search


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MMsINC code: MMs02452889

Type: Neutral
Formula: C₉H₁₂N₃O+

SMILES:

O=C(N\N=C/C)c1ccc[n+](c1)C

InChI:

InChI=1/C9H11N3O/c1-3-10-11-9(13)8-5-4-6-12(2)7-8/h3-7H,1-2H3/p+1/b10-3-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.2881 kcal/mol

Physical Properties
Molecular Weight: 178.215 g/mol	logS: -0.38909	SlogP: 0.6058	Reactive groups: 0

Topological Properties
Globularity: 0.0121466	Sterimol/B1: 2.37544	Sterimol/B2: 2.51041	Sterimol/B3: 3.81199
Sterimol/B4: 4.72372	Sterimol/L: 13.2905

Surface and Volume Properties
Accessible surface: 400.333	Positive charged surface: 298.289	Negative charged surface: 102.045	Volume: 181
Hydrophobic surface: 255.907	Hydrophilic surface: 144.426

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
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.