MMsINC Database Search


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MMsINC code: MMs02857381

Type: Neutral
Formula: C₁₂H₁₂N₃O+

SMILES:

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

InChI:

InChI=1/C12H12N3O/c16-14-12(11-6-2-3-7-13-11)10-15-8-4-1-5-9-15/h1-10,14,16H/q+1/b12-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.146 kcal/mol

Physical Properties
Molecular Weight: 214.248 g/mol	logS: -0.49191	SlogP: 1.3035	Reactive groups: 0

Topological Properties
Globularity: 0.0464312	Sterimol/B1: 2.77253	Sterimol/B2: 3.0403	Sterimol/B3: 3.92762
Sterimol/B4: 3.93975	Sterimol/L: 14.066

Surface and Volume Properties
Accessible surface: 421.595	Positive charged surface: 302.562	Negative charged surface: 119.033	Volume: 210.125
Hydrophobic surface: 322.575	Hydrophilic surface: 99.02

Pharmacophoric Properties
Hydrogen bond donors: 2	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.