MMsINC Database Search


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MMsINC code: MMs03943857

Type: Neutral
Formula: C₁₂H₁₂N₃O+

SMILES:

O\N=C(\C[n+]1ccccc1)/c1ncccc1

InChI:

InChI=1/C12H11N3O/c16-14-12(11-6-2-3-7-13-11)10-15-8-4-1-5-9-15/h1-9H,10H2/p+1/b14-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.731 kcal/mol

Physical Properties
Molecular Weight: 214.248 g/mol	logS: -0.80561	SlogP: 1.514	Reactive groups: 0

Topological Properties
Globularity: 0.0853861	Sterimol/B1: 3.6227	Sterimol/B2: 3.62282	Sterimol/B3: 3.62781
Sterimol/B4: 3.8651	Sterimol/L: 14.1723

Surface and Volume Properties
Accessible surface: 422.853	Positive charged surface: 301.551	Negative charged surface: 121.303	Volume: 211.125
Hydrophobic surface: 334.712	Hydrophilic surface: 88.141

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.