MMsINC Database Search


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MMsINC code: MMs03674415

Type: Neutral
Formula: C₁₁H₉N₂O₂+

SMILES:

[O+]\1=CC=C/C/1=C\N=C(\O)/c1cccnc1

InChI:

InChI=1/C11H8N2O2/c14-11(9-3-1-5-12-7-9)13-8-10-4-2-6-15-10/h1-8H/p+1/b10-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.9983 kcal/mol

Physical Properties
Molecular Weight: 201.205 g/mol	logS: -1.36812	SlogP: 1.532	Reactive groups: 0

Topological Properties
Globularity: 0.000410458	Sterimol/B1: 2.097	Sterimol/B2: 2.22969	Sterimol/B3: 3.83384
Sterimol/B4: 4.02332	Sterimol/L: 14.2538

Surface and Volume Properties
Accessible surface: 405.711	Positive charged surface: 281.377	Negative charged surface: 124.334	Volume: 191.25
Hydrophobic surface: 287.456	Hydrophilic surface: 118.255

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.